1-苯基-2,2,2-三氟乙胺盐酸盐 | 13652-09-0

• 分子结构分类: 有机化合物 - 有机氮化合物
• 中文名称: 1-苯基-2,2,2-三氟乙胺盐酸盐
• 中文别名: 2,2,2-三氟-1-苯乙胺盐酸盐
• 英文名称: (RS)-1-phenyl-2,2,2-trifluoroethylamine hydrochloride
• 英文别名: α-(trifluoromethyl)benzylamine hydrochloride；(1-phenyl-2,2,2-trifluoroethyl)amine hydrochloride；2,2,2-trifluoro-1-phenylethanamine hydrochloride；2,2,2-trifluoro-1-phenylethylamine hydrochloride；2,2,2-trifluoro-1-phenylethanamine;hydrochloride
• CAS: 13652-09-0
• 化学式: C₈H₈F₃N*ClH
• mdl: MFCD00971700
• 分子量: 211.614
• InChiKey: LCQGOISHUDYBOS-UHFFFAOYSA-N

物化性质

• 熔点：
  180 °C (sublm)

计算性质

• 辛醇/水分配系数(LogP)：
  2.11
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  26
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 海关编码：
  2921499090
• 危险性防范说明：
  P305+P351+P338
• 危险性描述：
  H319

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2,2,2-Trifluoro-1-Phenyl-Ethylamine Hydrochloride
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.
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
Eye irritation (Category 2), H319
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
Xi Irritant R36
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 Warning
Hazard statement(s)
H319 Causes serious eye irritation.
Precautionary statement(s)
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
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

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SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 211,62 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2,2,2-Trifluoro-1-Phenyl-Ethylamine Hydrochloride
Eye Irrit. 2; H319 <= 100 %
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2,2,2-Trifluoro-1-Phenyl-Ethylamine Hydrochloride
Xi, R36 <= 100 %
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
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting 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 vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
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.
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.
Storage class (TRGS 510): Non Combustible Solids
Specific end use(s)
Apart 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
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).
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: solid
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 No data available
boiling range
g) Flash point No data available
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 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

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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
No data available
Incompatible materials
No data available
Hazardous decomposition products
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
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
No data available
Specific target organ toxicity - repeated exposure
No data available
Aspiration hazard
No data available
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
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
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. 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
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.
Eye Irrit. Eye irritation
H319 Causes serious eye irritation.
Full text of R-phrases referred to under sections 2 and 3
Xi Irritant
R36 Irritating to eyes.
Further information
Copyright 2014 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：

  1-苯基-2,2,2-三氟乙胺盐酸盐 在 三乙胺 作用下， 以 乙醚 为溶剂， 反应 3.0h， 以91%的产率得到1-苯基-2,2,2-三氟乙胺
  参考文献：
  名称：

  通过碱催化的[1,3]-质子转移反应制备氟代烷基和氟代芳基胺的实用途径

  摘要：

  碱催化的[1,3]-质子转移反应被证明是从合适的羰基化合物和苄胺开始的氟代烷基和氟代芳基胺的有效通用方法。

  DOI：

  10.1016/s0040-4039(00)76845-6
• 作为产物：
  描述：

  2,2,2-三氟苯乙酮 在 Dowex-50 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 盐酸 作用下， 以 乙醚 为溶剂， 反应 8.0h， 生成 1-苯基-2,2,2-三氟乙胺盐酸盐
  参考文献：
  名称：

  通过碱催化的[1,3]-质子转移反应制备氟代烷基和氟代芳基胺的实用途径

  摘要：

  碱催化的[1,3]-质子转移反应被证明是从合适的羰基化合物和苄胺开始的氟代烷基和氟代芳基胺的有效通用方法。

  DOI：

  10.1016/s0040-4039(00)76845-6

文献信息

• 3,4-DISUBSTITUTED 3-CYCLOBUTENE-1,2-DIONES AND USE THEREOF
  申请人：ALLERGAN, INC.

  公开号：US20190047947A1

  公开（公告）日：2019-02-14

  Described herein are compounds, or pharmaceutically acceptable salts thereof, of the following formula: The compounds are useful for treating inflammatory and autoimmune diseases.

  本文描述了以下结构的化合物或其药用盐： 这些化合物可用于治疗炎症性和自身免疫性疾病。
• Biomimetic Reductive Amination of Fluoro Aldehydes and Ketones <i>via</i> [1,3]-Proton Shift Reaction.¹ Scope and Limitations
  作者：Taizo Ono、Valery P. Kukhar、Vadim A. Soloshonok

  DOI：10.1021/jo960503g

  日期：1996.1.1

  proceed essentially (>98%) intramolecularly with isotope exchange experiments. High chemical yields, the simplicity of the experimental procedure, and the low cost of all reagents employed make this biomimetic transamination of fluorocarbonyl compounds a practical method for preparing fluorine-containing amines of biological interest.

  系统研究了由氟化醛或酮和苄胺衍生而来的N-苄基亚胺2的偶氮甲碱-偶氮甲碱异构化。结果表明，与烃类似物形成鲜明对比的是，三乙胺溶液中的2的氟化亚胺经过异构化，以良好的分离产率得到相应的N-亚苄基衍生物5（对于5/2 K> 32）。异构化的速率取决于起始的亚胺结构并按以下顺序增加：芳基全氟烷基酮亚胺2m，全（多）氟烷基亚胺2a，dg，全氟芳基亚胺2h，烷基全氟烷基酮亚胺2i，j。在起始亚胺的C ＝ N双键的α位上存在氯或溴原子有利于脱卤化氢反应，产生不饱和产物6-9。对偶氮甲碱-偶氮甲碱的异构化进行了研究，并通过同位素交换实验证明其在分子内基本进行（> 98％）。高化学收率，简化的实验程序以及所用所有试剂的低成本使氟代羰基化合物的仿生转氨基反应成为制备具有生物学意义的含氟胺的实用方法。
• Cyclopentyl modulators of chemokine receptor activity
  申请人：——

  公开号：US20020049222A1

  公开（公告）日：2002-04-25

  The present invention is directed to compounds of the formula I: 1 (wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 and X are defined herein) which are useful as modulators of chemokine receptor activity. In particular, these compounds are useful as modulators of the chemokine receptor CCR-2.

  本发明涉及具有以下式I:1的化合物（其中R1、R2、R3、R4、R5、R6和X如本文中所定义），其可用作化学趋化因子受体活性的调节剂。特别是，这些化合物可用作化学趋化因子受体CCR-2的调节剂。
• [EN] PYRIDIN-3-YL ACETIC ACID DERIVATIVES AS INHIBITORS OF HUMAN IMMUNODEFICIENCY VIRUS REPLICATION<br/>[FR] DÉRIVÉS DE L'ACIDE PYRIDIN-3-YL-ACÉTIQUE UTILISÉS COMME INHIBITEURS DE LA RÉPLICATION DU VIRUS DE L'IMMUNODÉFICIENCE HUMAINE
  申请人：VIIV HEALTHCARE UK (NO 5) LTD

  公开号：WO2017006281A1

  公开（公告）日：2017-01-12

  Disclosed are compounds of Formula I, including pharmaceutically acceptable salts, pharmaceutical compositions comprising the compounds, methods for making the compounds and their use in inhibiting HIV integrase and treating those infected with HIV or AIDS. (I)

  公开的是Formula I的化合物，包括药用可接受的盐，含有这些化合物的药物组合物，制备这些化合物的方法以及它们在抑制HIV整合酶和治疗感染HIV或艾滋病的人中的用途。
• 4H-Imidazoles and Imidazoles from Anionic and Dipolar Electrocyclization Reactions of 2,4-Diazapenta-1,3-dienes
  作者：Nils Habersaat、Roland Fröhlich、Ernst-Ulrich Würthwein

  DOI：10.1002/ejoc.200400057

  日期：2004.6

  imidazoles 7b,c after amine elimination during the anionic 1,5-electrocyclization reaction. Results of quantum chemical model calculations (RHF, MP2, SCS-MP2, G3, DFT) performed on the parent 2,4-diazapentadienyl anion 9a, its lithium compound 9a-Li, the corresponding 1,5-dipole 12 and their substituted derivatives are in accordance with the suggested reaction mechanism. X-ray data are given for the 2,4-diazapenta-1

  1-氨基-2,4-二氮杂五-1,3-二烯 5 是通过用三氟甲磺酸酐活化 N-酰基脒 2 并随后与氨基化合物 4 缩合合成的。当氨基化合物 4 具有吸电子取代基（例如烷氧基羰基基团，芴基衍生物）这种缩合反应导致 4H-咪唑 6 和咪唑 7。这些反应被认为是 1,5-偶极的 1,5-偶极电环化反应，它们是 2,4-二氮杂五-1 的互变异构体， 3-二烯 5. 在阴离子 1,5- 电环化反应过程中胺消除后，通过使用强有机碱对 5b,f 进行去质子化，产生相应的咪唑 7b,c。对母体 2,4-二氮杂戊二烯基阴离子 9a、其锂化合物 9a-Li 进行的量子化学模型计算结果（RHF、MP2、SCS-MP2、G3、DFT）相应的 1,5-偶极子 12 及其取代衍生物符合建议的反应机理。给出了 2,4-二氮杂五-1,3-二烯 5a·F3CSO3H、5c、5d·F3CSO3H、5e,f 和螺环 4H-咪唑衍生物