4-溴-2-(三氟甲氧基)苯硫酚 | 175278-15-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯硫酚类
• 中文名称: 4-溴-2-(三氟甲氧基)苯硫酚
• 中文别名: 4-溴-2-三氟甲氧基噻吩
• 英文名称: 4-bromo-2-(trifluoromethoxy)thiophenol
• 英文别名: 4-bromo-2-trifluoromethoxybenzenethiol；4-bromo-2-(trifluoromethoxy)benzenethiol
• CAS: 175278-15-6
• 化学式: C₇H₄BrF₃OS
• 分子量: 273.073
• InChiKey: WWZNHDMEBZHFTK-UHFFFAOYSA-N

物化性质

• 沸点：
  96 °C

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  13
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  10.2
• 氢给体数：
  1
• 氢受体数：
  5

安全信息

• 危险等级：
  TOXIC
• 危险品标志：
  T
• 危险类别码：
  R20/21/22
• 海关编码：
  2930909090
• 危险类别：
  TOXIC
• 安全说明：
  S26,S36/37/39

SDS

Name:	4-Bromo-2-(trifluoromethoxy)benzene-1-thiol 95+% Material Safety Data Sheet
Synonym:
CAS:	175278-15-6

Section 1 - Chemical Product MSDS Name:4-Bromo-2-(trifluoromethoxy)benzene-1-thiol 95+% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
175278-15-6	4-Bromo-2-(trifluoromethoxy)benzene-1-	95+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.
Irritating to eyes, respiratory system and skin.Moisture sensitive.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. Causes respiratory tract irritation.
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. Combustible liquid.
Extinguishing Media:
Use foam, dry chemical, or carbon dioxide.

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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:
Keep away from sources of ignition. Store in a cool, dry place.
Store in a tightly closed container. Store under nitrogen.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 175278-15-6: Personal Protective Equipment Eyes: Not available.
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: pale yellow
Odor: stench
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 96 - 98 deg C @15mmHg
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: C7H4BrF3OS
Molecular Weight: 273

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials, exposure to moist air or water.
Incompatibilities with Other Materials:
Bases, oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of sulfur, carbon dioxide, hydrogen bromide, bromine, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 175278-15-6 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Bromo-2-(trifluoromethoxy)benzene-1-thiol - 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
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XN
Risk Phrases:
R 20/21/22 Harmful by inhalation, in contact with
skin and if swallowed.
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 36/37 Wear suitable protective clothing and
gloves.
S 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 175278-15-6: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 175278-15-6 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 175278-15-6 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：

  三氟碘甲烷 、 4-溴-2-(三氟甲氧基)苯硫酚 在 sodium hydride 、 盐酸 作用下， 以 DMF (N,N-dimethyl-formamide) 、 水 为溶剂， 以51%的产率得到4-bromo-2-trifluoromethoxy-1-trifluoromethylthiobenzene
  参考文献：
  名称：

  [EN] N-HYDROXYAMIDE DERIVATIVES POSSESSING ANTIBACTERIAL ACTIVITY
  [FR] DERIVES DE N-HYDROXYAMIDE AYANT UNE ACTIVITE ANTI-BACTERIENNE

  摘要：

  公开号：

  WO2004007444A3

文献信息

• [EN] PROCESS FOR PREPARATION OF 7-DEHYDROCHOLESTEROL<br/>[FR] PROCÉDÉ DE PRÉPARATION DE 7-DÉSHYDROCHOLESTÉROL
  申请人：FERMENTA BIOTECH LTD

  公开号：WO2015170341A1

  公开（公告）日：2015-11-12

  The invention discloses an improved cost-effective process for preparation of 7-Dehydrocholesterol of formula I with good yield and purity, comprising:a) epimerizing 7(alpha+beta) bromo protected cholesterol in presence of tetrabutyl ammonium bromide in toluene or a ketonic solvent or combinations thereof to obtain predominantly 7.alpha-bromo 3-protected cholesterol; b) Reacting 7.apha-bromo 3- protected cholesterol with substituted or unsubstituted thiophenol or its salts in presence of a liquor ammonia to obtain predominantly 7.beta.-thiophenyl)-3-protected cholesterol; c) Oxidizing 7. beta. - thiophenyl 3-protected cholesterol in presence of Cumene hydrogen peroxide and Titanium tetraisopropoxide to obtain 7. beta. -phenyl sulfoxide 3-protected cholesterol; d) Converting 7. beta. -phenyl sulfoxide 3-protected cholesterol into 7-Dehydro 3-protected cholesterol in presence of base; e) purifying 7-Dehydro 3-protected cholesterol by suspending in a suitable organic solvent; and f) Deprotecting the 7-Dehydro 3-protected cholesterol by treating with alkali in presence of methanol to obtain 7-Dehydrocholesterol followed by purification of 7-Dehydrocholesterol from an organic solvent.

  该发明揭示了一种改进的经济有效的制备式I的7-去氢胆固醇的过程，具有良好的产率和纯度，包括：a)在甲苯或酮溶剂或它们的组合物中存在四丁基溴化铵的情况下，使7（α+β）溴保护的胆固醇发生对映异构化，以获得主要为7α-溴3-保护的胆固醇；b)在液氨存在下，将7α-溴3-保护的胆固醇与取代或未取代的硫酚或其盐反应，以获得主要为7β-硫酚基）-3-保护的胆固醇；c)在顺酚过氧化氢和四异丙氧基钛存在下，氧化7β-硫酚基3-保护的胆固醇，以获得7β-苯基亚砜3-保护的胆固醇；d)在碱存在下，将7β-苯基亚砜3-保护的胆固醇转化为7-去氢3-保护的胆固醇；e)通过悬浮在适当的有机溶剂中纯化7-去氢3-保护的胆固醇；f)在甲醇存在下，通过用碱处理来去保护7-去氢3-保护的胆固醇，以获得7-去氢胆固醇，然后从有机溶剂中纯化7-去氢胆固醇。
• [EN] SUBSTITUTED ARYLCYCLOPROPYLACETAMIDES AS GLUCOKINASE ACTIVATORS<br/>[FR] ARYLCYCLOPROPYLACETAMIDES SUBSTITUES SERVANT D'ACTIVATEURS DE GLUCOKINASE
  申请人：LILLY CO ELI

  公开号：WO2004063179A1

  公开（公告）日：2004-07-29

  According to the present invention there is provided a compounds of formula (I): and pharmaceutically acceptable salts thereof.

  根据本发明提供了以下式(I)的化合物及其药用可接受的盐。
• The cumene/O₂ system: a very simple tool for the radical chain oxidation of some functional groups
  作者：A. Malekafzali、K. Malinovska、F. W. Patureau

  DOI：10.1039/c7nj01666b

  日期：——

  cumyl radical, cumenes and α-methyl-styrenes are ideally structured to directly harvest the oxidizing reactivity of O2 and initiate radical chain reactions in catalyst-free conditions. In the absence of additional substrates, these processes can lead to acetophenones. In the presence of substrates, the cumene oxidation process can be intercepted in various chain reactions, affording very simple protocols

  由于枯基自由基的相对稳定性，枯烯和 α-甲基苯乙烯具有理想的结构，可以直接收获 O2 的氧化反应性并在无催化剂条件下引发自由基链反应。在没有额外底物的情况下，这些过程会产生苯乙酮。在底物存在的情况下，枯烯氧化过程可以在各种链式反应中被拦截，为官能团氧化提供非常简单的方案。
• [EN] NOVEL COMPOUNDS<br/>[FR] COMPOSES
  申请人：GLAXO GROUP LTD

  公开号：WO2003080580A2

  公开（公告）日：2003-10-02

  The present invention relates to quinoline compounds of formula (I) or a pharmaceutically acceptable salt thereof, wherein R1 and R2 independently represent hydrogen or C1-6 alkyl or R1 is linked to R2 to form a group (CH2)2, (CH2)3 or (CH2)4; R3, R4 and R5 independently represent hydrogen, halogen, cyano, -CF3, -CF3O, C1-6 alkyl, C1-6 alkoxy, C1-6 alkanoyl or a group -CONR6R7; m represents an integer from 1 to 4, such that when m is an integer greater than 1, two R2 groups may instead be linked to form a group CH2, (CH2)2 or (CH2)3; n represents an integer from 1 to 3; p represents 1 or 2; A represents a group -Ar1 or -Ar2Ar3; Ar1, Ar2 and Ar3 independently represent and aryl group or a heteroaryl group, both of which may be optionally substituted by one or more substituents having pharmacological activity, to processes for their preparation, to compositions containing them and to their use in the treatment of CNS and other disorders.

  本发明涉及式（I）的喹啉化合物或其药学上可接受的盐，其中R1和R2独立地表示氢或C1-6烷基，或R1与R2连接形成(CH2)2、(CH2)3或(CH2)4基团；R3、R4和R5独立地表示氢、卤素、氰基、-CF3、-CF3O、C1-6烷基、C1-6烷氧基、C1-6烷酰基或-CONR6R7基团；m表示1到4的整数，当m是大于1的整数时，两个R2基团可以连接形成(CH2)、(CH2)2或(CH2)3基团；n表示1到3的整数；p表示1或2；A表示-Ar1或-Ar2Ar3基团；Ar1、Ar2和Ar3独立地表示芳基或杂环芳基，两者均可以选择性地被一个或多个具有药理活性的取代基所取代，本发明还涉及其制备方法、含有它们的组合物以及它们在治疗中枢神经系统和其他疾病中的应用。
• QUINOLINE DERIVATIVES AND THEIR USE AS 5-HT6 LIGANDS
  申请人：AHMED Mahmood

  公开号：US20100305107A1

  公开（公告）日：2010-12-02

  Disclosed are quinoline compounds having affinity for the 5-HT 6 receptor and having the formula: where R 1 , R 2 , R 3 , R 4 , R 5 , n, m, p and A are defined herein, and salts thereof, compositions containing these compounds and salts and processes for making and using the same.

  揭示了亲和力对于5-HT6受体的喹啉化合物，其化学式为：其中R1，R2，R3，R4，R5，n，m，p和A在此定义，并且包括其盐，含有这些化合物和盐的组合物以及制备和使用它们的方法。