2-氯-6-氟苄基硫醇 | 170924-52-4

• 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: 2-氯-6-氟苄基硫醇
• 英文名称: (2-chloro-6-fluorophenyl)methanethiol
• CAS: 170924-52-4
• 化学式: C₇H₆ClFS
• mdl: MFCD00052473
• 分子量: 176.642
• InChiKey: TXFPTJWQPHMUEF-UHFFFAOYSA-N

物化性质

• 沸点：
  102°C 15mm
• 密度：
  1.299±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  1
• 氢给体数：
  1
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xi
• 危险类别码：
  R36/37/38
• 海关编码：
  2930909090
• 安全说明：
  S26,S36/37/39

SDS

Name:	(2-Chloro-6-fluorophenyl)methanethiol 97% Material Safety Data Sheet
Synonym:
CAS:	170924-52-4

Section 1 - Chemical Product MSDS Name:(2-Chloro-6-fluorophenyl)methanethiol 97% Material Safety Data Sheet
Synonym:

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
170924-52-4	(2-Chloro-6-fluorophenyl)methanethiol	97%	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.
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.
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:
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# 170924-52-4: 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: colorless
Odor: stench
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: 102 - 104 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: C7H6ClFS
Molecular Weight: 177

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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, bases, acid chlorides.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, oxides of sulfur, carbon dioxide, fluorine, hydrogen fluoride gas.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 170924-52-4 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(2-Chloro-6-fluorophenyl)methanethiol - 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
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.*
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
IMO
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing Group: III
RID/ADR
Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.
Hazard Class: 6.1
UN Number: 2810
Packing group: III

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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 36/37/39 Wear suitable protective clothing, gloves
and eye/face protection.
WGK (Water Danger/Protection)
CAS# 170924-52-4: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 170924-52-4 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 170924-52-4 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：

  6-氯嘌呤核苷 、 2-氯-6-氟苄基硫醇 在 吡啶 、 trityl resin 、 三乙胺 、 三异丙基硅烷 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 53.17h， 以94%的产率得到(2R,3R,4S,5R)-2-[6-[(2-chloro-6-fluoro-phenyl)methylsulfanyl]purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol
  参考文献：
  名称：

  刚地弓形虫腺苷激酶的6-苄基硫代肌氨酸类似物的合成，生物学活性和分子建模。

  摘要：

  弓形虫是免疫力低下的人（如AIDS患者）继发中枢神经系统感染的最常见原因。弓形虫中腺苷代谢的主要途径是由腺苷激酶（EC 2.7.1.20）催化直接磷酸化为5'-单磷酸腺苷（AMP）。弓形虫中的腺苷激酶比该寄生虫中的任何其他嘌呤挽救酶明显更具活性，并已被确立为治疗弓形虫病的潜在化学治疗靶标。弓形虫的颠覆性底物，而不是人的腺苷激酶，优先被代谢成它们的单磷酸化形式，并且对寄生虫有选择性的毒性，但对它们的宿主没有毒性。6-苄基硫代肌苷（BTI）被确定为弓形虫腺苷激酶的优良颠覆性底物。在此处，我们报告了合成的BTI新类似物作为刚地弓形虫腺苷激酶的颠覆性底物。这些新的颠覆性底物是从三苯甲酰基保护的d-核糖开始合成的。为了完成前导优化过程，使用在5'-位的聚合物支撑的三苯甲基合成了分散且集中的组合库。20种化合物的组合库提供了几种比BTI更有活性的化合物。构效关系研究表明，对位取代起关键作用。为了研究这

  DOI：

  10.1021/jm030537y

文献信息

• [EN] ARYLSUBSTITUTED THIAZOLOTRIAZOLES AND THIAZOLOIMIDAZOLES<br/>[FR] THIAZOLOTRIAZOLES ET THIAZOLOIMIDAZOLES ARYLSUBSTITUÉS
  申请人：HENGRUI USA LTD

  公开号：WO2013049585A1

  公开（公告）日：2013-04-04

  This disclosure relates to compounds, compositions and methods for the treatment of various disorders. In particular, the disclosure relates to thiazolotriazole and thiazoloimidazole compounds which agonize the activity of the protein TGR5. Formula (I)

  这项披露涉及用于治疗各种疾病的化合物、组合物和方法。具体而言，该披露涉及嘧啶并咪唑和嘧啶并咪唑化合物，这些化合物激活蛋白质TGR5的活性。公式（I）
• 5-HT receptor ligands and uses thereof
  申请人：——

  公开号：US20030105106A1

  公开（公告）日：2003-06-05

  Compounds of Formula (IA) that act as 5-HT receptor ligands and their uses in the treatment of diseases linked to the activation of 5-HT 2 receptors in animals are described herein. 1

  本文描述了作为5-HT受体配体的化合物（IA）及其在治疗与动物5-HT2受体激活相关的疾病中的用途。
• Small molecule inhibitors of caspases
  申请人：——

  公开号：US20030114447A1

  公开（公告）日：2003-06-19

  The present invention provides compounds having formula (I): 1 and pharmaceutically acceptable derivatives thereof, wherein A, B, D, E, G, J, n, and R 1 are as described generally and in classes and subclasses herein, and additionally provides pharmaceutical compositions thereof, and methods for the use thereof as caspase inhibitors and for the treatment of disorders caused by excessive apoptotic activity.

  本发明提供了具有式（I）的化合物及其药学上可接受的衍生物，其中A、B、D、E、G、J、n和R1如本文中一般描述和分类，此外还提供了其制药组合物以及用作caspase抑制剂和治疗由过度凋亡活动引起的疾病的方法。
• [EN] PHARMACEUTICAL PYRIDINE COMPOUNDS<br/>[FR] COMPOSES PHARMACEUTIQUES A BASE DE PYRIDINE
  申请人：SMITHKLINE BEECHAM CORPORATION

  公开号：WO1994000437A1

  公开（公告）日：1994-01-06

  (EN) This invention relates to a compound of formula (I), where the several groups are defined herein. These compounds are leukotriene antagonists and as such can be used in treating various diseases associated with leukotrienes.(FR) L'invention concerne un composé de la formule (I), dans laquelle les quelques groupes ont la notation ci-définie. Ces composés sont des antagonistes de leucotriènes et en tant que tels ils peuvent être utilisés dans le traitement de diverses maladies associés aux leucotriènes.

  这项发明涉及公式（I）的化合物，其中几个基团在此定义。这些化合物是白三烯拮抗剂，因此可以用于治疗与白三烯有关的各种疾病。
• [EN] 5-HT RECEPTOR LIGANDS AND USES THEREOF<br/>[FR] LIGANDS DES RECEPTEURS 5-HT ET LEURS UTILISATIONS
  申请人：PFIZER PROD INC

  公开号：WO2003000666A1

  公开（公告）日：2003-01-03

  Compounds of Formula (IA) that act as 5-HT receptor ligands and their uses in the treatment of diseases linked to the activation of 5-HT2 receptors in animals are described herein.

  本文描述了化学式（IA）的化合物，其作为5-HT受体配体，并用于治疗与动物中5-HT2受体激活相关的疾病。

表征谱图