3-甲基苯甲硫醇 | 25697-56-7

• 物质功能分类: 化学试剂 - 有机试剂 - 硫醇盐
• 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-甲基苯甲硫醇
• 中文别名: 3-甲基苄基硫醇；3-甲基苄硫醇
• 英文名称: 3-(methylphenyl)methanethiol
• 英文别名: m-tolylmethanethiol；3-methylbenzyl mercaptan；3-methylbenzylthiol；m-methylbenzyl mercaptan；(3-Methylphenyl)methanethiol
• CAS: 25697-56-7
• 化学式: C₈H₁₀S
• 分子量: 138.233
• InChiKey: PNAZUQUHTIOEHF-UHFFFAOYSA-N

物化性质

• 沸点：
  102 °C
• 闪点：
  102-104°C/15mm
• 稳定性/保质期：
  如果按照规格使用和储存，则不会分解。请避免接触氧化物和空气。

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  9
• 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：
  1
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险等级：
  6.1
• 危险品标志：
  Xn
• 安全说明：
  S23,S36/37
• 危险类别码：
  R20/21/22
• 危险品运输编号：
  UN 2810
• 海关编码：
  2930909090
• 包装等级：
  III
• 危险类别：
  6.1
• 危险性防范说明：
  P261,P264,P270,P271,P280,P301+P312+P330,P302+P352,P304+P340+P311,P305+P351+P338,P332+P313,P337+P313,P362,P403+P233,P405,P501
• 危险性描述：
  H331,H302,H315,H319,H335
• 储存条件：
  在干性保护气体中处理，并确保贮藏容器密封。将其存放在阴凉、干燥处，放置于紧密的容器中保存。

SDS

Name:	(3-Methylphenyl)methanethiol 95+% Material Safety Data Sheet
Synonym:	3-Methylbenylthio
CAS:	25697-56-7

Section 1 - Chemical Product MSDS Name:(3-Methylphenyl)methanethiol 95+% Material Safety Data Sheet
Synonym:3-Methylbenylthio

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
25697-56-7	(3-Methylphenyl)methanethiol	95+%	unlisted

Hazard Symbols: XN
Risk Phrases: 20/21/22

---

Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Harmful by inhalation, in contact with skin and if swallowed.Moisture sensitive.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation. Harmful if absorbed through the skin.
Ingestion:
Harmful if swallowed. May cause irritation of the digestive tract.
Inhalation:
Harmful if inhaled. May cause respiratory tract irritation.
Chronic:
Not available.

---

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.

---

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 25697-56-7: 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.

---

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: C8H10S
Molecular Weight: 138

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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.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 25697-56-7 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
(3-Methylphenyl)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

---

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.
Safety Phrases:
S 36/37 Wear suitable protective clothing and
gloves.
WGK (Water Danger/Protection)
CAS# 25697-56-7: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 25697-56-7 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 25697-56-7 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：

  3-甲基苯甲硫醇 在 dipotassium peroxodisulfate 、 氧气 、 silver carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 以89%的产率得到3-甲基苯甲醛
  参考文献：
  名称：

  可见光介导的氧化 C-S 键裂解苄硫醇通过原位活化策略

  摘要：

  开发了一种用于苄硫醇的氧化 C-S 键断裂的新方法。在没有光催化剂的情况下，原位活化的银物质能够控制苄硫醇的键断裂以提供醛和酮。在温和的反应条件下，通过两种不同的反应途径获得了所需的羰基化合物。

  DOI：

  10.1039/d2ob00089j
• 作为产物：
  描述：

  3-甲基苄溴 在 乙二胺 作用下， 以 二氯甲烷 、 水 、 丙酮 为溶剂， 反应 4.0h， 生成 3-甲基苯甲硫醇
  参考文献：
  名称：

  BF3 介导的 [1,5]-氢化物位移触发环化：硫醚加入游戏

  摘要：

  1,5-氢化物位移触发了 2-(2-(苄硫基)亚苄基)丙二酸酯环化为硫杂色烷，这是首次提出的。三氟化硼作为反应促进剂是这种 C-H 活化成功的关键。量子化学计算表明，所研究的反应是通过O-BF 2 -O 螯合物进行的，这已通过 NMR 分析得到证实。

  DOI：

  10.1002/ejoc.202200547

文献信息

• MACROCYCLIC COMPOUNDS AND THEIR USE AS KINASE INHIBITORS
  申请人：Combs Andrew Paul

  公开号：US20090286778A1

  公开（公告）日：2009-11-19

  The present invention relates to macrocyclic compounds of Formula I: or pharmaceutically acceptable salts thereof or quaternary ammonium salts thereof wherein constituent members are provided hereinwith, as well as their compositions and methods of use, which are JAK/ALK inhibitors useful in the treatment of JAK/ALK-associated diseases including, for example, inflammatory and autoimmune disorders, as well as cancer.

  本发明涉及以下化学式I的大环化合物： 或其药用可接受盐或季铵盐，其中所述成员在此提供，并且它们的组成物和使用方法，这些JAK/ALK抑制剂在治疗JAK/ALK相关疾病中有用，例如炎症和自身免疫性疾病以及癌症。
• 预防和治疗慢性疼痛药物的胍类化合物
  申请人：绍兴从零医药科技有限公司

  公开号：CN111548313A

  公开（公告）日：2020-08-18

  本发明涉及通式(Ⅰ)所示的涉及作为防治慢性疼痛疾病的胍类化合物、其药学上可接受的盐、其前体药物、其溶剂化物、氘代物或其立体异构体，其中R1、R2、R3、R4、R5、Ar1、Ar2、p和q的定义同说明书中所述定义；本发明还涉及所述化合物的制备方法，含有所述化合物的药物组合物和药物制剂，以及所述化合物在用于预防或治疗哺乳动物治疗带状疱疹疼，三叉神经疼，偏头痛等神经病理性疼痛，胰腺炎，关节炎疼等在内的急慢性炎性疼痛等疼痛症状和疼痛引起的及其他因素引起的睡眠失调等疾病的药物中的应用。
• Discovery of Adamantyl Ethanone Derivatives as Potent 11β-Hydroxysteroid Dehydrogenase Type 1 (11β-HSD1) Inhibitors
  作者：Xiangdong Su、Fabienne Pradaux-Caggiano、Mark P. Thomas、Michelle W. Y. Szeto、Heather A. Halem、Michael D. Culler、Nigel Vicker、Barry V. L. Potter

  DOI：10.1002/cmdc.201000081

  日期：——

  and cardiovascular diseases. A series of novel adamantyl ethanone compounds was identified as potent inhibitors of human 11β‐HSD1. The most active compounds identified (52, 62, 72, 92, 103 and 104) display potent inhibition of 11β‐HSD1 with IC50 values in the 50–70 nM range. Compound 72 also proved to be metabolically stable when incubated with human liver microsomes. Furthermore, compound 72 showed

  11β-羟基类固醇脱氢酶（11β-HSD）是调节糖皮质激素激素受体代谢的关键酶。用选择性抑制剂调节11β-HSD1型活性可对各种状况产生有益的影响，包括胰岛素抵抗，血脂异常和肥胖。通过调节11β-HSD1抑制组织特异性糖皮质激素的作用，对于代谢性疾病和心血管疾病构成了一种有希望的治疗方法。一系列新的金刚烷基乙酮化合物被鉴定为人类11β-HSD1的有效抑制剂。最活跃的鉴定（化合物52，62，72，92，103和104）显示11β-HSD1的有效抑制与IC 50值在50–70 n M范围内。与人肝微粒体一起孵育时，化合物72也被证明在代谢上是稳定的。此外，化合物72对人细胞色素P450酶的抑制活性非常弱，因此是体内研究的候选药物。人类11β-HSD1的公开X射线晶体结构的比较导致了对有效化合物的对接研究，揭示了这些分子如何与酶和辅因子相互作用。
• Inhibitors of c-Jun N-terminal kinases
  申请人：Liu Gang

  公开号：US20060173050A1

  公开（公告）日：2006-08-03

  The present invention relates to compounds that are inhibitors of c-jun N-terminal kinase 1, 2, or 3 (JNK1, JNK2, or JNK3), compositions containing the compounds and the use of the compounds in the prevention or treatment of disorders regulated by the activation of JNK1, JNK2 and JNK3.

  本发明涉及作为c-jun N-末端激酶1、2或3（JNK1、JNK2或JNK3）抑制剂的化合物，包含这些化合物的组合物以及这些化合物在预防或治疗由JNK1、JNK2和JNK3激活调控的疾病中的用途。
• Anti-inflammatory and analgesic 3-hydroxybenzo[b]thiophene derivatives,
  申请人：Merck & Co., Inc.

  公开号：US04663344A1

  公开（公告）日：1987-05-05

  3-Hydroxybenzo[b]thiophene derivatives, such as 2-aralkyl, 2-alkyl and 2-alkenyl-3-hydroxybenzo[b]-thiophenes, were prepared by, among other methods, ring closure of 2-(2-carboxy-phenylthio)-.alpha.-substituted acetic acids. These compounds are found to be useful in the treatment of pain, fever, inflammation, arthritic conditions, asthma, allergic disorders, skin diseases, cardiovascular disorders, psoriasis, inflammatory diseases and other prostaglandin and/or leukotriene mediated diseases.

  3-羟基苯并[b]噻吩衍生物，如2-芳基、2-烷基和2-烯基-3-羟基苯并[b]噻吩，可通过多种方法制备，其中包括2-(2-羧基苯硫基)-α-取代乙酸的环闭合。这些化合物被发现在治疗疼痛、发热、炎症、关节炎、哮喘、过敏性疾病、皮肤病、心血管疾病、牛皮癣、炎症性疾病和其他前列腺素和/或白三烯介导的疾病中具有用处。