3-氯-4-氟-5-硝基三氟甲苯 | 101646-02-0

• 物质功能分类: 有机原料 - 有机氟化合物 - 氟甲苯系列
• 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-氯-4-氟-5-硝基三氟甲苯
• 英文名称: 5-Chloro-4-fluoro-3-nitro-trifluoromethylbenzene
• 英文别名: 1-chloro-2-fluoro-3-nitro-5-(trifluoromethyl)benzene；3-chloro-4-fluoro-5-nitrobenzotrifluoride；5-Chloro-4-fluoro-3-nitrotrifluoromethylbenzene；3-chloro-4-fluoro-5-nitro-benzotrifluoride；3-chloro-5-nitro-4-fluoro-benzotrifluoride
• CAS: 101646-02-0
• 化学式: C₇H₂ClF₄NO₂
• mdl: MFCD00674108
• 分子量: 243.545
• InChiKey: JVOKKJHIEVEFEB-UHFFFAOYSA-N

物化性质

• 沸点：
  200 °C (lit.)
• 密度：
  1.607 g/mL at 25 °C (lit.)
• 闪点：
  113 °C
• 稳定性/保质期：
  在常温常压下保持稳定，应避免与强氧化剂接触。

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  45.8
• 氢给体数：
  0
• 氢受体数：
  6

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xi
• 安全说明：
  S26,S36,S36/37/39,S45
• 危险类别码：
  R20/21/22,R36/38
• WGK Germany：
  3
• 海关编码：
  2904909090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险标志：
  GHS07
• 危险品运输编号：
  2306
• 危险性描述：
  H315,H319,H335
• 危险性防范说明：
  P261,P305 + P351 + P338

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 3-Chloro-4-fluoro-5-nitrobenzotrifluoride
CAS-No. : 101646-02-0
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 [EU-GHS/CLP]
Skin irritation (Category 2)
Eye irritation (Category 2)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Irritating to eyes, respiratory system and skin.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Warning
Hazard statement(s)
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.
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
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R36/37/38 Irritating to eyes, respiratory system and skin.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S36 Wear suitable protective clothing.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C7H2ClF4NO2
Molecular Weight : 243,54 g/mol
Component Concentration
3-Chloro-4-fluoro-5-nitrobenzotrifluoride
CAS-No. 101646-02-0 -

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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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
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 chloride gas, 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 dust formation. Avoid breathing vapors, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
Environmental precautions
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.
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)
no data available

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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
Safety glasses with side-shields conforming to EN166 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
Impervious clothing., The type of protective equipment must be selected according to the
concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
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 200 °C - lit.
boiling range
g) Flash point 113 °C - closed cup
h) Evaporation 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 1,607 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
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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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 sensitization
no data available
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
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes serious eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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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
no data available
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. 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.

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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
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  3-氯-4-氟-5-硝基三氟甲苯 在 盐酸 、 barium dihydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 23.0h， 生成 N-(6-chloro-2-nitro-4-trifluoromethylphenyl)sarcosine methyl ester
  参考文献：
  名称：

  o-Nitroaniline Derivatives - 13 reactions of N-(o-nitroaryl)sarcosine esters with bases

  摘要：

  The title reactions give 1-hydroxy-4-methylquinoxaline-2,3-diones (4) together with a variety of mono- and bi-cyclic by-products All of these may result from a common intermediate, viz. a 1-hydroxy-4-methyl-3,4-dihydro-1H-2,1,4-benzoxadiazine-3-carboxylate ester (18).

  DOI：

  10.1016/s0040-4020(01)80466-x
• 作为产物：
  描述：

  3,4-二氯-5-硝基三氟甲苯 在 potassium fluoride 、 四甲基氯化铵 作用下， 以67%的产率得到3-氯-4-氟-5-硝基三氟甲苯
  参考文献：
  名称：

  3-chloro-4-fluoro-5-nitrobenzotrifluoride

  摘要：

  公式为##STR1##的氯芳香化合物，其中R为CF.sub.3、OCF.sub.3、OC.sub.2 F.sub.5、CN、NCO或COCl，m为0、1或2；n为0、1或2；q为1或2；q+m+n小于6；当q为1时，m为2；通过氯化剂与##STR2##的硝基芳香化合物的蒸汽相氯去硝反应制备。

  公开号：

  US04582948A1

文献信息

• Aryl nitrogen-containing bicyclic compounds and methods of use
  申请人：Patel F. Vinod

  公开号：US20070054916A1

  公开（公告）日：2007-03-08

  The present invention comprises a new class of compounds useful for the prophylaxis and treatment of protein kinase mediated diseases, including inflammation, cancer and related conditions. The compounds have a general Formula I wherein A 1 , A 2 , A 3 , B, R 1 , R 2 , R 3 and R 4 are defined herein. Accordingly, the invention also comprises pharmaceutical compositions comprising the compounds of the invention, methods for the prophylaxis and treatment of kinase mediated diseases using the compounds and compositions of the invention, and intermediates and processes useful for the preparation of compounds of the invention.

  这项发明涉及一类新的化合物，用于预防和治疗蛋白激酶介导的疾病，包括炎症、癌症和相关疾病。这些化合物具有一般的化学式I，其中A1、A2、A3、B、R1、R2、R3和R4在此有定义。因此，该发明还涉及包括该发明的化合物的药物组合物，使用该发明的化合物和组合物预防和治疗激酶介导的疾病的方法，以及用于制备该发明的化合物的中间体和方法。
• 1-phenyl-6-one-pyrimidine derivatives
  申请人：Imperial Chemical Industries PLC

  公开号：US05104878A1

  公开（公告）日：1992-04-14

  A compound of formula (I): ##STR1## wherein R.sup.1 and R.sup.2 are independently selected from hydrogen, halogen, haloalkyl, alkoxy or nitro, provided that R.sup.1 and R.sup.2 are not both nitro; R.sup.3 and R.sup.4 are independently selected from hydrogen, halogen, alkyl or cycloalkyl; R.sup.5 is halogen, nitro, haloalkyl, haloalkoxy or --S(O).sub.n R.sup.10 ; R.sup.6 is halogen, nitro, haloalkyl, haloalkoxy or --S(O).sub.n R.sup.10 ; R.sup.7 is hydrogen, halogen, hydroxyalkyl, cyano, nitro, alkoxy, --S(O).sub.n R.sup.10, NR.sup.11 R.sup.12, haloalkyl or formyl; R.sup.8 is hydrogen, halogen, NR.sup.11 R.sup.12, alkyl, cycloalkyl or S(O).sub.n R.sup.10 ; and R.sup.9 is oxygen or sulphur; where n is 0, 1 or 2; and R.sup.10 is alkyl, haloalkyl or cycloalkyl; and R.sup.11 and R.sup.12 are independently selected from hydrogen, alkyl or cycloalkyl or R.sup.11 and R.sup.12 together with the nitrogen to which they are attached form a heterocyclic group; provided that when R.sup.5 is trifluoromethyl at least one of the following applies: (i) R.sup.1 or R.sup.2 is haloalkyl or alkoxy; (ii) R.sup.3 or R.sup.4 are alkyl or cycloalkyl; (iii) R.sup.6 is haloalkoxy, nitro or --S(O).sub.n R.sup.10 ; (iv) R.sup.7 is nitro, hydroxyakyl, alkoxy, S(O).sub.n R.sup.10, NR.sup.11 R.sup.12, formyl or haloalkyl; (v) R.sup.8 is other than hydrogen; (vi) R.sup.9 is sulphur; and further provided that (a) R.sup.1, R.sup.2, R.sup.3 and R.sup.4 are not all fluorine and (b) when R.sup.5 is chlorine, R.sup.1 and R.sup.2 are both halogen.

  化合物的化学式（I）如下：其中R.sup.1和R.sup.2分别独立选择自氢、卤素、卤代烷基、烷氧基或硝基，但要求R.sup.1和R.sup.2不能同时为硝基；R.sup.3和R.sup.4分别独立选择自氢、卤素、烷基或环烷基；R.sup.5为卤素、硝基、卤代烷基、卤代烷氧基或--S(O).sub.n R.sup.10；R.sup.6为卤素、硝基、卤代烷基、卤代烷氧基或--S(O).sub.n R.sup.10；R.sup.7为氢、卤素、羟基烷基、氰基、硝基、烷氧基、--S(O).sub.n R.sup.10、NR.sup.11 R.sup.12、卤代烷基或甲酰基；R.sup.8为氢、卤素、NR.sup.11 R.sup.12、烷基、环烷基或S(O).sub.n R.sup.10；R.sup.9为氧或硫；其中n为0、1或2；R.sup.10为烷基、卤代烷基或环烷基；R.sup.11和R.sup.12独立选择自氢、烷基或环烷基或R.sup.11和R.sup.12与其连接的氮一起形成杂环基团；但要求当R.sup.5为三氟甲基时至少满足以下一项：（i）R.sup.1或R.sup.2为卤代烷基或烷氧基；（ii）R.sup.3或R.sup.4为烷基或环烷基；（iii）R.sup.6为卤代烷氧基、硝基或--S(O).sub.n R.sup.10；（iv）R.sup.7为硝基、羟基烷基、烷氧基、S(O).sub.n R.sup.10、NR.sup.11 R.sup.12、甲酰基或卤代烷基；（v）R.sup.8不为氢；（vi）R.sup.9为硫；另外要求（a）R.sup.1、R.sup.2、R.sup.3和R.sup.4不能全为氟；（b）当R.sup.5为氯时，R.sup.1和R.sup.2都为卤素。
• o-Nitroaniline derivatives. Part 14.1,2 Cyclisations leading to benzimidazole N-oxides, N-hydroxybenzimidazolones and N-hydroxyquinoxaline-2,3-diones: a mechanistic borderline
  作者：Pamela A. Collins Cafiero、Colin S. French、Michael D. McFarlane、Raymond K. Mackie、David M. Smith

  DOI：10.1039/a607378f

  日期：——

  The base-induced cyclisations of N-(o-nitrophenyl)glycine derivatives (nitriles 9 or esters 13) bearing additional substituents at the other ortho-position are anomalous, resembling those involving N-(o-nitrophenyl)sarcosine analogues. The nitriles are converted into N-hydroxybenzimidazolones 10 and the esters into 1-hydroxyquinoxaline-2,3(1H,4H )diones 14 and 2,2′-diaminoazoxybenzene derivatives 15, instead of, or in addition to, the expected 2-substituted 1H-benzimidazole 3-oxides 11 and 16 or the 2-unsubstituted analogues, 17. The possibility that all these reactions proceed through a common 2,1,4-benzoxadiazine intermediate, 18, is explored.

  基诱导的 N-(o-硝基苯)甘氨酸衍生物（含有额外取代基的腈 9 或酯 13）环化反应表现出异常，类似于 N-(o-硝基苯)天冬氨酸类似物所涉及的反应。这些腈被转化为 N-羟基苯并咪唑酮 10，而酯被转化为 1-羟基喹咯啉-2,3(1H,4H)二酮 14 和 2,2′-二氨基偶氮苯衍生物 15，而不是预期的 2-取代 1H-苯并咪唑 3-氧化物 11 和 16，或 2-未取代的类似物 17。探索了所有这些反应通过一个共同的 2,1,4-苯并噁二嗪中间体 18 进行的可能性。
• [EN] NOVEL HETEROCYCLIC COMPOUND, ITS PREPARATION METHOD, AND PHARMACEUTICAL COMPOSITION COMPRISING THE SAME<br/>[FR] NOUVEAU COMPOSÉ HÉTÉROCYCLIQUE, SON PROCÉDÉ DE PRÉPARATION ET COMPOSITION PHARMACEUTIQUE LE COMPRENANT
  申请人：DAE WOONG PHARMA

  公开号：WO2018147626A1

  公开（公告）日：2018-08-16

  The present invention relates to a heterocyclic compound represented by Chemical Formula 1 that can be used for the prevention or treatment of diseases caused by abnormality in a PRS (prolyl-tRNA synthetase) activity, or a pharmaceutically acceptable salt thereof, a method for preparing the same, and a pharmaceutical composition comprising the same.

  本发明涉及一种由化学式1表示的杂环化合物，可用于预防或治疗由PRS（脯氨酰-tRNA合成酶）活性异常引起的疾病，或其药用可接受的盐，以及制备该化合物的方法和包含该化合物的药物组合物。
• 2-ALKOXY-3,4,5-TRIHYDROXYALKYLAMIDE-BENZOTHIAZEPINES PREPARATION THEREOF, COMPOSITIONS CONTAINING THEM AND USE THEREOF
  申请人：ZHANG Jidong

  公开号：US20090093459A1

  公开（公告）日：2009-04-09

  The present invention relates to 2-alkoxy-3,4,5-trihydroxyalkylamide benzothiazepine compounds, to pharmaceutical compositions comprising such compounds, to methods of treatment comprising administering such compounds, to processes for the preparation of such compounds and to intermediate precursors to such compounds.

  本发明涉及2-烷氧基-3,4,5-三羟基烷基酰胺苯并噻二嗪化合物，包括这种化合物的药物组合物，包括给予这种化合物的治疗方法，制备这种化合物的过程以及这种化合物的中间体前体。