3-氟-5-(三氟甲基)苯基异氰酸酯 | 302912-19-2

• 物质功能分类: 化学试剂 - 有机试剂 - 氰酸酯/异氰酸酯
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 3-氟-5-(三氟甲基)苯基异氰酸酯
• 中文别名: 3-氟-5-三氟甲苯
• 英文名称: 3-fluoro-5-(trifluoromethyl)phenyl isocyanate
• 英文别名: 1-fluoro-3-isocyanato-5-(trifluoromethyl)benzene
• CAS: 302912-19-2
• 化学式: C₈H₃F₄NO
• mdl: MFCD01863577
• 分子量: 205.112
• InChiKey: WGSXKYXKAARAKD-UHFFFAOYSA-N

物化性质

• 沸点：
  164 °C (lit.)
• 密度：
  1.423 g/mL at 25 °C (lit.)
• 闪点：
  >230 °F
• 稳定性/保质期：
  常温常压下稳定，避免与强氧化剂和水分接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.125
• 拓扑面积：
  29.4
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S23,S26,S36
• 危险类别码：
  R42,R20/21/22,R36/37/38
• WGK Germany：
  3
• 海关编码：
  2929109000
• 危险标志：
  GHS07,GHS08
• 危险性描述：
  H302,H312,H315,H319,H332,H334,H335
• 危险性防范说明：
  P261,P280,P305 + P351 + P338,P342 + P311
• 包装等级：
  II
• 危险类别：
  6.1,3
• 危险品运输编号：
  3080
• 储存条件：
  存储条件为2-8°C，密封并置于惰性气体中。

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 3-Fluoro-5-(trifluoromethyl)phenyl isocyanate
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. : 302912-19-2
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Inhalation (Category 4), H332
Acute toxicity, Dermal (Category 4), H312
Acute toxicity, Oral (Category 4), H302
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Respiratory sensitisation (Category 1), H334
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
Xn Harmful R20/21/22, R36/37/38, R42
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)
H302 Harmful if swallowed.
H312 Harmful in contact with skin.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H332 Harmful if inhaled.
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing vapours.
P280 Wear protective gloves/ protective clothing.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P342 + P311 If experiencing respiratory symptoms: Call a POISON CENTER or doctor/
physician.
Supplemental Hazard none
Statements
Other hazards
Lachrymator.

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SECTION 3: Composition/information on ingredients
Substances
Formula : C8H3F4NO
Molecular Weight : 205,11 g/mol
CAS-No. : 302912-19-2
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
3-Fluoro-5-(trifluoromethyl)phenyl isocyanate
CAS-No. 302912-19-2 Acute Tox. 4; Skin Irrit. 2; Eye <= 100 %
Irrit. 2; Resp. Sens. 1; STOT
SE 3; H302, H312, H315,
H319, H332, H334, H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
3-Fluoro-5-(trifluoromethyl)phenyl isocyanate
CAS-No. 302912-19-2 Xn, R20/21/22 - R36/37/38 - <= 100 %
R42
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. 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

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SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid breathing vapours, mist or gas. Ensure adequate ventilation.
Evacuate personnel to safe areas.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Soak up with inert absorbent material and dispose of as hazardous waste. 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 inhalation of vapour or mist.
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. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Recommended storage temperature: 2 - 8 °C
Store under inert gas. Moisture sensitive.
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
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
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.
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 respirator
with multi-purpose combination (US) or type ABEK (EN 14387) 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
Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: liquid
Colour: colourless
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and 164 °C - lit.
boiling range
g) Flash point 110 °C - closed cup
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 1,423 g/cm3 at 25 °C
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

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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
Avoid moisture.
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitisation
Germ cell mutagenicity
no data available
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
no data available
Specific target organ toxicity - single exposure
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Additional Information
RTECS: Not available
burning sensation, Cough, wheezing, laryngitis, Shortness of breath, Headache, Nausea, Vomiting

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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

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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.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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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

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SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
Eye Irrit. Eye irritation
H302 Harmful if swallowed.
H312 Harmful in contact with skin.
H315 Causes skin irritation.
H319 Causes serious eye irritation.
H332 Harmful if inhaled.
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H335 May cause respiratory irritation.
Resp. Sens. Respiratory sensitisation
Skin Irrit. Skin irritation
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R20/21/22 Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38 Irritating to eyes, respiratory system and skin.
R42 May cause sensitisation by inhalation.
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.

制备方法与用途

3-氟-5-(三氟甲基)苯基异氰酸酯可以作为有机合成中间体和医药中间体，主要应用于实验室研发和化工生产过程。

反应信息

• 作为反应物：
  描述：

  3-氟-5-(三氟甲基)苯基异氰酸酯 、 4-((1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy)aniline 以 二氯甲烷 为溶剂， 以60.2%的产率得到1-(3-fluoro-5-(trifluoromethyl)phenyl)-3-(4-((1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl)oxy)phenyl)urea
  参考文献：
  名称：

  基于 1H-吡唑并[3,4-d]嘧啶支架的双芳基脲作为具有强效抗增殖活性的新型泛 RAF 抑制剂：基于结构的设计、合成、生物学评价和分子建模研究

  摘要：

  RAF（Ras 激活因子）激酶是癌症治疗的重要且有吸引力的靶点。为了发现与由 Asp-Phe-Gly (DFG) 运动产生的 DFG-out 无活性构象结合的 RAF 抑制剂，我们使用 BRAF（v-raf 鼠类）的 X 射线共晶结构进行了基于结构的药物设计。肉瘤病毒癌基因同源物 B1)，从基于 1H-吡唑并[3,4-d]嘧啶支架 1a 的双芳基脲衍生物开始。大多数合成的化合物对 BRAFV600E 激酶显示出良好至极好的抑制活性，对四种肿瘤细胞系（A375、HT-29、PC-3 和 A549）具有中到强的抗增殖活性，对癌细胞而非正常细胞具有良好的选择性（Madin-Darby 犬肾，MDCK）。最有前途的化合物，1v，不仅对 BRAFV600E（最大抑制浓度的一半，IC50 = 23.6 nM）而且对野生型 BRAF（IC50 = 51.5 nM）和 C-RAF（IC50 = 8.5 n

  DOI：

  10.3390/molecules22040542
• 作为产物：
  描述：

  3-氟-5-硝基三氟甲苯 在 三乙醇胺 、 铁粉 作用下， 以 乙醇 、 二氯甲烷 、 水 为溶剂， 生成 3-氟-5-(三氟甲基)苯基异氰酸酯
  参考文献：
  名称：

  10.1021/acs.jafc.4c05989

  摘要：

  DOI：

  10.1021/acs.jafc.4c05989

文献信息

• Glucagon antagonists/inverse agonists
  申请人：Noro Nordisk A/S

  公开号：US06503949B1

  公开（公告）日：2003-01-07

  Disclosed is a novel class of compounds of formula (I) wherein V, A, Y, Z, R1, E, X and D are as defined in the specification. These compounds act to antagonize the action of the glucagon hormone on the glucagon receptor. Owing to their antagonizing effect of the glucagon receptor, the compounds are suitable for treating or preventing glucagon-mediated conditions and diseases such as hyperglycemia, Type 1 diabetes, Type 2 diabetes and obesity.

  揭示了一类新的化合物，其化学式为（I），其中V、A、Y、Z、R1、E、X和D的定义如规范中所述。这些化合物作用于拮抗胰高血糖素激素对胰高血糖素受体的作用。由于这些化合物对胰高血糖素受体的拮抗作用，它们适用于治疗或预防由胰高血糖素介导的疾病和病症，如高血糖、1型糖尿病、2型糖尿病和肥胖症。
• Thiopyrimidine and isothiazolopyrimidine kinase inhibitors
  申请人：——

  公开号：US20040014756A1

  公开（公告）日：2004-01-22

  Compounds having the formula 1 are useful for inhibiting protein tyrosine kinases. The present invention also discloses methods of making the compounds, compositions containing the compounds, and methods of treatment using the compounds.

  具有以下化学式的化合物对抑制蛋白酪氨酸激酶具有用处。本发明还公开了制备这些化合物的方法、含有这些化合物的组合物，以及使用这些化合物进行治疗的方法。
• New Pyridine Analogues II
  申请人：Brickmann Kay

  公开号：US20070244088A1

  公开（公告）日：2007-10-18

  The present invention relates to certain new pyridin analogues of Formula (I) to processes for preparing such compounds, to their utility in medicine in general and especially as P2Y 12 inhibitors and as anti-thrombotic agents, etc, their use as medicaments in cardiovascular diseases as well as pharmaceutical compositions containing them.

  本发明涉及某些新的Formula (I)的吡啶类似物，涉及制备这类化合物的方法，它们在医学上的用途，特别是作为P2Y12受体拮抗剂和抗血栓药物等，它们在心血管疾病中作为药物的用途，以及含有它们的药物组合物。
• [EN] Substituted urea-octatydroindols as antagonists of melanin concentrating hormone receptor 1 (MCH1R)<br/>[FR] UREE-OCTAHYDROINDOLES SUBSTITUES UTILISES EN TANT QU'ANTAGONISTES DU RECEPTEUR 1 DE L'HORMONE CONCENTRANT LA MELANINE (MCH1R)
  申请人：BIOVITRUM AB

  公开号：WO2005051381A1

  公开（公告）日：2005-06-09

  The invention relates to compounds of the general formula (I) wherein R0, R1, R2, R3, R4, R5, R6, R7, R8, R9, Ar, and X are as defined in the description, or a pharmaceutically acceptable salt, hydrates, geometrical isomers, racemates, tautomers, optical isomers, N-oxides and prodrug forms thereof. The compounds may be used for the treatment or prophylaxis of disorders related to the MCH1R receptor and for modulation of appetite. The invention also relates to such use as well as to pharmaceutical formulations comprising a compound of formula (I).

  该发明涉及通式（I）的化合物，其中R0、R1、R2、R3、R4、R5、R6、R7、R8、R9、Ar和X如描述中所定义，或其药学上可接受的盐、水合物、几何异构体、消旋体、互变异构体、光学异构体、N-氧化物及其前药形式。这些化合物可用于治疗或预防与MCH1R受体相关的疾病，并用于调节食欲。该发明还涉及该用途以及包含通式（I）化合物的药物配方。
• Synthesis of New Pyrimidinylaminobenzene Derivatives and Their Antiproliferative Activities against Melanoma Cell Line
  作者：Hee Jin Kim、Chang-Hyun Oh、Kyung Ho Yoo

  DOI：10.5012/bkcs.2013.34.8.2311

  日期：2013.8.20

  Accepted May 7, 2013A series of new diarylamide and diarylurea derivatives possessing pyrimidinylaminobenzene scaffold wassynthesized. Their in vitro antiproliferative activities were tested against A375P human melanoma cell line.Among them, compounds 1a-c, k and 2b-d, f, g, j, l showed superior potencies against A375P humanmelanoma cell line to Sorafenib. In particular, compound 2f possessing 3-fluoro-5-trifluoromethyl

  Center for Biomaterials, Korea Institute of Science and Technology, PO Box 131, Cheongryang, Seoul 130-650, Korea 2013 年 4 月 15 日收到，2013 年 5 月 7 日接受 合成了一系列具有嘧啶基氨基苯支架的新型二芳基酰胺和二芳基脲衍生物。针对 A375P 人黑色素瘤细胞系测试了它们的体外抗增殖活性。其中，化合物 1a-c、k 和 2b-d、f、g、j、l 对 A375P 人黑色素瘤细胞系的效力优于索拉非尼。特别是，具有 3-fluoro-5-trifluoromethyl 部分的化合物 2f 表现出最高的 IC 效力