(S)-(+)-1-Bromo-3,3,3-trifluoro-2-propanol | 88378-50-1

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 卤代醇
• 英文名称: (S)-(+)-1-Bromo-3,3,3-trifluoro-2-propanol
• 英文别名: (S)-bromo-3,3,3-trifluoroisopropyl alcohol；(S)-3-Bromo-1,1,1-trifluoro-2-propanol；(S)-3-Bromo-1,1,1-trifluoropropan-2-ol；(2S)-3-bromo-1,1,1-trifluoropropan-2-ol
• CAS: 88378-50-1
• 化学式: C₃H₄BrF₃O
• 分子量: 192.963
• InChiKey: VBHIIZIQRDVGDH-UWTATZPHSA-N

物化性质

• 沸点：
  124.5 °C743 mm Hg(lit.)
• 密度：
  1.861 g/mL at 25 °C(lit.)
• 闪点：
  110 °F

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  8
• 可旋转键数：
  1
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36
• 危险类别码：
  R36/37/38
• 海关编码：
  2905590090
• 危险品运输编号：
  UN 1987 3/PG 3

SDS

Name:	3-Bromo-1 1 1-trifluoro-2-propanol 96% (g c) Material Safety Data Sheet
Synonym:	3-Bromo-1,1,1-trifluoroisopropano
CAS:	88378-50-1

Section 1 - Chemical Product MSDS Name:3-Bromo-1 1 1-trifluoro-2-propanol 96% (g c) Material Safety Data Sheet
Synonym:3-Bromo-1,1,1-trifluoroisopropano

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
88378-50-1	3-Bromo-1,1,1-trifluoro-2-propanol	96	unlisted

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation.
Ingestion:
The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 88378-50-1: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Liquid
Color: clear, colorless
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 124 - 126 deg C @ 760.00mm Hg
Freezing/Melting Point: Not available.
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C3H4BrF3O
Molecular Weight: 192.96

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents - strong reducing agents - strong acids - strong bases.
Hazardous Decomposition Products:
Carbon monoxide, carbon dioxide, hydrogen fluoride gas, hydrogen bromide.
Hazardous Polymerization: Has not been reported.

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 88378-50-1 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
3-Bromo-1,1,1-trifluoro-2-propanol - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 88378-50-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 88378-50-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 88378-50-1 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  (S)-(+)-1-Bromo-3,3,3-trifluoro-2-propanol 在 sodium tetrahydroborate 作用下， 以 二甲基亚砜 为溶剂， 以13%的产率得到2-丙醇,1,1,1-三氟-,(2R)-
  参考文献：
  名称：

  Asymmetric Reduction of Trifluoromethyl and Methyl Ketones by Yeast; An Improved Method

  摘要：

  DOI：

  10.1055/s-1983-30555
• 作为产物：
  描述：

  3-溴-1,1,1-三氟丙酮 在 baker's yeast 作用下， 以 水 为溶剂， 反应 4.0h， 以15%的产率得到(S)-(+)-1-Bromo-3,3,3-trifluoro-2-propanol
  参考文献：
  名称：

  Asymmetric Reduction of Trifluoromethyl and Methyl Ketones by Yeast; An Improved Method

  摘要：

  DOI：

  10.1055/s-1983-30555

文献信息

• Method for Industrial Production of Optically Active Fluoroalkyl Ethylene Oxide
  申请人：Central Glass Company, Limited

  公开号：US20180312483A1

  公开（公告）日：2018-11-01

  It is possible to produce an optically active fluoroalkyl chloromethyl alcohol with a high optical purity and a good yield by treating a fluoroalkyl chloromethyl ketone with a microorganism having an activity for asymmetrically reducing the ketone or an enzyme having the activity. Then, it is possible to obtain a fluoroalkyl ethylene oxide by treating the alcohol with a base. Industrial implementation of the production method of the present invention is easy.

  通过使用具有对不对称还原酮具有活性的微生物或具有该活性的酶处理氟烷基氯甲基酮，可以生产出具有高光学纯度和良好产率的光学活性氟烷基氯甲基醇。然后，通过使用碱处理醇，可以获得氟烷基乙烯氧。本发明的生产方法易于工业实施。
• Chiral Synthesis via Organoboranes. 40. Selective Reductions. 55. A Simple One-Pot Synthesis of the Enantiomers of Trifluoromethyloxirane. A General Synthesis in High Optical Purities of .alpha.-Trifluoromethyl Secondary Alcohols via the Ring-Cleavage Reactions of the Epoxide
  作者：P. Veeraraghavan Ramachandran、Baoqing Gong、Herbert C. Brown

  DOI：10.1021/jo00106a012

  日期：1995.1

  An extremely efficient one-pot asymmetric synthesis of either enantiomer of (trifluoramethyl)oxirane (3,3,3-trifluoro-1,2-epoxypropane, 4) in 64% yield and 96% ee has been achieved via the asymmetric reduction of the commercially available 1-bromo-3,3,3-trifluoro-2-propanone with either (+)- or (-)-B-chlorodiisopinocampheylborane (Aldrich: DIP-Chloride), followed by ring closure of the intermediate chloroborinate, IpcBCl[OCH(CH2Br)CF3]. The ring cleavage reactions of 4 provide a general synthesis of chiral trifluoromethyl carbinols without loss of optical activity. Thus we have synthesized 1-amino-3,3,3-trifluoro-2-propanol, 1-azido-3,3,3-trifluoro-2-propanol, 1-(diethylamino)3,3,3-trifluoro-2-propanol, 1-cyano-3,3,3-trifluoro-2-propanol, 1,1,1-trifluoro-2-propanol, 1,1,1-trifluoro-2-octanol, 1-phenyl-3,3,3-trifluoro-2-propanol, 1-ethoxy-3,3,3-trifluoro-2-propanol, and 1,2-dihydroxy-3,3,3-trifluorapropane, in 61-88% yields and in 96% ee by the cleavage of 4 with the appropriate nucleophile.
• CN116535422
  申请人：——

  公开号：——

  公开（公告）日：——
• Asymmetric Reduction of Trifluoromethyl and Methyl Ketones by Yeast; An Improved Method
  作者：Maria Bucciarelli、Arrigo Forni、Irene Moretti、Giovanni Torre

  DOI：10.1055/s-1983-30555

  日期：——