3-羟基-1-甲基-5-三氟甲基-1H-吡唑 | 119022-51-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑啉类
• 中文名称: 3-羟基-1-甲基-5-三氟甲基-1H-吡唑
• 中文别名: 1-甲基-5-三氟甲基-1H-吡唑-3-醇
• 英文名称: 5-trifluoromethyl-3-hydroxy-1-methylpyrazole
• 英文别名: 1-methyl-3-hydroxy-5-(trifluoromethyl)pyrazole；5-hydroxy-2-methyl-3-fluoromethyl-1,2-pyrazole；1-Methyl-5-(trifluoromethyl)-1H-pyrazol-3-ol；1-methyl-5-(trifluoromethyl)pyrazol-3-ol；3-hydroxy-1-methyl-5-trifluoromethyl-1H-pyrazole；3-hydroxy-1-methyl-5-(trifluoromethyl)-pyrazole；2-methyl-3-(trifluoromethyl)-1H-pyrazol-5-one
• CAS: 119022-51-4
• 化学式: C₅H₅F₃N₂O
• mdl: MFCD00085094
• 分子量: 166.103
• InChiKey: QEHXHKNBIGEWIH-UHFFFAOYSA-N

物化性质

• 熔点：
  114-115 °C
• 密度：
  1.3876 (estimate)
• 稳定性/保质期：
  遵照规定使用和储存，则不会分解。

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 危险品运输编号：
  UN 2811 6.1 / PGIII
• WGK Germany：
  3
• 海关编码：
  2933199090
• 危险类别：
  IRRITANT
• 安全说明：
  S24/25
• 危险性防范说明：
  P261,P264,P271,P280,P302+P352,P304+P340,P312,P305+P351+P338,P362,P403+P233,P501
• 危险性描述：
  H315,H319,H335

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3-Hydroxy-1-methyl-5-(trifluoromethyl)pyrazole
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 119022-51-4
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

---

SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 3), H301
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
T Toxic R25, R36/37/38
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
H301 Toxic if swallowed.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards - none

---

SECTION 3: Composition/information on ingredients
Substances
Synonyms : 1-Methyl-5-trifluoromethyl-1H-pyrazol-3-ol
Formula : C5H5F3N2O
Molecular Weight : 166,10 g/mol
CAS-No. : 119022-51-4
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
3-Hydroxy-1-methyl-5-(trifluoromethyl)pyrazole
Acute Tox. 3; Skin Irrit. 2; Eye -
Irrit. 2; STOT SE 3; H301,
H315, H319, H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
3-Hydroxy-1-methyl-5-(trifluoromethyl)pyrazole
T, R25 - R36/37/38 -
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Take victim immediately to hospital. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
no data available

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SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, nitrogen oxides (NOx), Hydrogen fluoride
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

---

SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Wear respiratory protection. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.Normal measures for preventive fire
protection.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face protection
Face shield and safety glasses Use equipment for eye protection tested and approved under
appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Full contact
Material: Nitrile rubber
Minimum layer thickness: 0,11 mm
Break through time: 480 min
Material tested:Dermatril® (KCL 740 / Z677272, Size M)
Splash contact
Material: Nitrile rubber
Minimum layer thickness: 0,11 mm
Break through time: 480 min
Material tested:Dermatril® (KCL 740 / Z677272, Size M)
data source: KCL GmbH, D-36124 Eichenzell, phone [phone], test method: EN374
If used in solution, or mixed with other substances, and under conditions which differ from EN 374,
contact the supplier of the CE approved gloves. This recommendation is advisory only and must
be evaluated by an industrial hygienist and safety officer familiar with the specific situation of
anticipated use by our customers. It should not be construed as offering an approval for any
specific use scenario.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N99 (US) or type P2 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

---

SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: powder
Colour: white
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 129 - 134 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Auto-ignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

---

SECTION 10: Stability and reactivity
Reactivity
no data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Acids, Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

---

SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
Specific target organ toxicity - single exposure
no data available
no data available
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

---

SECTION 12: Ecological information
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
Other adverse effects
no data available

---

SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. Dissolve or mix the material with a
combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

---

SECTION 14: Transport information
UN number
ADR/RID: 2811 IMDG: 2811 IATA: 2811
UN proper shipping name
ADR/RID: TOXIC SOLID, ORGANIC, N.O.S. (3-Hydroxy-1-methyl-5-(trifluoromethyl)pyrazole)
IMDG: TOXIC SOLID, ORGANIC, N.O.S. (3-Hydroxy-1-methyl-5-(trifluoromethyl)pyrazole)
IATA: Toxic solid, organic, n.o.s. (3-Hydroxy-1-methyl-5-(trifluoromethyl)pyrazole)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

---

SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

---

SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
Eye Irrit. Eye irritation
H301 Toxic if swallowed.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H335 May cause respiratory irritation.
Skin Irrit. Skin irritation
Full text of R-phrases referred to under sections 2 and 3
T Toxic
R25 Toxic if swallowed.
R36/37/38 Irritating to eyes, respiratory system and skin.
Further information
Copyright 2013 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  3-羟基-1-甲基-5-三氟甲基-1H-吡唑 在 potassium phosphate 、 正丁基锂 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 草酰氯 、 2,2,6,6-tetramethylpiperazine 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 二氯甲烷 、 甲苯 为溶剂， 反应 19.61h， 生成 5-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yl)-thiophene-2-carboxylic acid diethylamide
  参考文献：
  名称：

  5-（1-甲基-5-（三氟甲基）-1 H-吡唑-3-基）噻吩-2-羧酰胺的鉴定为新型和选择性单胺氧化酶B抑制剂，可用于改善记忆力和认知能力

  摘要：

  果蝇的初步工作小鼠证明，转录因子环状单磷酸腺苷（cAMP）响应元件结合蛋白（CREB）是记忆形成的主要控制基因。还发现CREB与记忆之间的关系在其他物种中也是如此，包括海狸鼠和大鼠。因此，众所周知的是，CREB激活在记忆增强中起着中心作用，并且CREB在记忆形成过程中被激活。基于这些发现，进行了利用CRE-萤光素酶（CRE-Luci）SK-N-MC细胞系的表型高通量筛选活动，以鉴定可通过次适量的福司高林增强CRE启动子转录激活的化合物。 。在筛选活动中发现了许多未知作用机制的小分子命中物，包括HT-0411。后续研究表明，HT-0411对CREB的激活归因于其对单胺氧化酶B（MAO-B）的特异性和选择性抑制。此外，在上下文恐惧条件模型中，HT-0411被证明可以改善啮齿动物的24 h记忆能力。本报告介绍了一系列5-（1-甲基-5-（三氟甲基）-1H-吡唑-3-基）噻吩-2-甲酰胺被确定为M

  DOI：

  10.1021/acschemneuro.7b00282
• 作为产物：
  描述：

  1-methyl-5-(trifluoromethyl)-2,3,4,5-tetrahydropyrazol-3-one 在 三氯化铁 作用下， 以 乙醇 为溶剂， 反应 8.0h， 生成 3-羟基-1-甲基-5-三氟甲基-1H-吡唑
  参考文献：
  名称：

  Gaede, Bruce J.; McDermott, Lisa L., Journal of Heterocyclic Chemistry, 1993, vol. 30, # 1, p. 49 - 54

  摘要：

  DOI：
• 作为试剂：
  描述：

  2-硝基苯胺 以 乙醇 、 3-羟基-1-甲基-5-三氟甲基-1H-吡唑 为溶剂， 生成 4-(1-methyl-5-trifluoromethyl-1H-pyrazol-3-yloxy)-o-phenylenediamine
  参考文献：
  名称：

  Herbicidal pyrazolyloxy and pyrazolylamino-benzotriazoles

  摘要：

  化学式（I）的除草化合物：##STR1## 其中虚线表示存在两个双键，排列成融合的杂环芳香环系统；Py是可选择取代的吡唑环；W是O或NR.sup.1；其中R.sup.1是氢或较低的烷基；X是（CH.sub.2).sub.n，CH.dbd.CH，CH(OR.sup.5)CH.sub.2，COCH.sub.2；其中n为0、1或2；R.sup.2和R.sup.3分别选自H、可选择取代的烷基、烯基或炔基、卤素、NR.sup.6 R.sup.7，或R.sup.2和R.sup.3与其连接的碳共同形成可选择取代的烯基或环烷基基团；R.sup.4是CO.sub.2 R.sup.8，CN，COR.sup.8，CH.sub.2 OR.sup.8，CH(OH)R.sup.8，CH(OR.sup.8)R.sup.9，CSNH.sub.2，COSR.sup.8，CSOR.sup.8，CONHSO.sub.2 R.sup.8，CONR.sup.10 R.sup.11，CONHNR.sup.10 R.sup.11，CONHN.sup.+ R.sup.10 R.sup.11 R.sup.12 R.sup.14-，CO.sub.2.sup.- R.sup.15+或COON.dbd.CR.sup.10 R.sup.11；R.sup.15+是农业可接受的阳离子，R.sup.14-是农业可接受的阴离子。R.sup.5、R.sup.8和R.sup.9分别选自H或可选择取代的烷基、芳基、烯基或炔基；R.sup.6、R.sup.7、R.sup.10、R.sup.11和R.sup.12分别选自H或可选择取代的烷基、烯基、芳基或炔基；或R.sup.6、R.sup.7、R.sup.10、R.sup.11和R.sup.12中的任意两个与其连接的原子共同形成环烷基或杂环状环。还描述了制备这些化合物和含有它们的组合物的方法。

  公开号：

  US05190574A1

文献信息

• Insecticidal Benzenedicarboxamide Derivative
  申请人：Wada Katsuaki

  公开号：US20110184188A1

  公开（公告）日：2011-07-28

  The present invention relates to a novel benzenedicarboxamide derivative and the use thereof as an insecticide having the formula (I) wherein the chemical groups W 1 to W 9 , and R 1 to R 3 are as defined here-in.

  本发明涉及一种新型苯二甲酰胺衍生物及其作为杀虫剂的用途，其化学式为(I)，其中化学基团W1至W9，以及R1至R3如本文所定义。
• [EN] HETEROARYL SUBSTITUTED SPIROCYCLIC SULFAMIDES FOR INHIBITION OF GAMMA SECRETASE<br/>[FR] SULFAMIDES SPIROCYCLIQUES SUBSTITUES PAR HETEROARYLE UTILISES COMME INHIBITEURS DE LA GAMMA-SECRETASE
  申请人：MERCK SHARP & DOHME

  公开号：WO2003093252A1

  公开（公告）日：2003-11-13

  Compounds of formula I are disclosed: in which X is a 5-membered heteroaryl ring and R is as defined herein. The compounds are inhibitors of the processing of APP by gamma-secretase, and hence are useful in the treatment or prevention of Alzheimer's disease.

  公式I的化合物已被披露：其中X是一个5-成员杂环芳基环，R如本文所定义。这些化合物是γ-分泌酶对APP加工的抑制剂，因此在治疗或预防阿尔茨海默病中是有用的。
• Herbicide compositions
  申请人：Takahashi Satoru

  公开号：US20050256004A1

  公开（公告）日：2005-11-17

  A herbicidal composition which comprises i) an isoxazoline derivative represented by the following general formula (I) or its salt and ii) at least one compound selected from the Group A: Formula (I) wherein R 1 , R 2 , R 3 , R 4 , R 5 and R 6 are defined in the specification.

  一种除草剂组合物，包括i) 由以下通用式（I）或其盐表示的异氧唑啉衍生物和ii) 至少一种选择自A组的化合物：式（I）其中R1、R2、R3、R4、R5和R6在规范中定义。
• Synthesis and biological activities of benzofuran antifungal agents targeting fungal N-myristoyltransferase
  作者：Miyako Masubuchi、Hirosato Ebiike、Ken-ichi Kawasaki、Satoshi Sogabe、Kenji Morikami、Yasuhiko Shiratori、Shinji Tsujii、Toshihiko Fujii、Kiyoaki Sakata、Michiko Hayase、Hidetoshi Shindoh、Yuko Aoki、Tatsuo Ohtsuka、Nobuo Shimma

  DOI：10.1016/s0968-0896(03)00429-2

  日期：2003.10

  compound 1 has resulted in the identification of a potent and selective Candida albicans N-myristoyltransferase (CaNmt) inhibitor RO-09-4609, which exhibits antifungal activity against C. albicans in vitro. Further modification of its C-2 substituent has led to the discovery of RO-09-4879, which exhibits antifungal activity in vivo. The drug design is based on X-ray crystal analysis of a CaNmt complex

  前导化合物1的C-4侧链修饰已导致鉴定出有效的和选择性的白色念珠菌N-肉豆蔻酰转移酶（CaNmt）抑制剂RO-09-4609，它在体外对白色念珠菌具有抗真菌活性。其C-2取代基的进一步修饰导致发现RO-09-4879，它在体内具有抗真菌活性。药物设计基于CaNmt与苯并呋喃衍生物4a的复合物的X射线晶体分析。优化过程包括各种生物学研究，包括拟体内试验和药代动力学研究。详细描述了RO-09-4879的计算机辅助药物设计，合成，构效关系和生物学特性。
• Aryloxybenzene herbicidal agents
  申请人：American Cyanamid Company

  公开号：US05424280A1

  公开（公告）日：1995-06-13

  There are provided aryloxybenzene compounds of formula I ##STR1## Further provided are compositions and methods comprising those compounds for the control of undesirable plant species.

  提供了化学式I的芳氧基苯化合物##STR1## 进一步提供了包含这些化合物的组合物和方法，用于控制不良植物物种。