42225-04-7

• 常用中文名：2-氨基-6-甲基-4,5,6,7-四氢-1-苯并噻吩-3-腈
• 常用英文名：2-AMINO-6-METHYL-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBONITRILE
• CAS号：42225-04-7
• 分子式：C₁₀H₁₂N₂S
• 分子量：192.28100
• 发布时间：2019-01-01 14:53:22
• 更新时间：2025-08-21 15:52:50

名称

• 中文名: 2-氨基-6-甲基-4,5,6,7-四氢-1-苯并噻吩-3-腈
• 英文名: 2-amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
• 中文别名: 2-氨基-3-氰基-6-甲基-4,5,6,7-四氢-1-苯并噻吩; 2-氨基-6-甲基-4,5,6,7-四氢-1-苯并噻吩-3-甲腈
• 英文别名: 2-amino-4,5,6,7-tetrahydro-6-methylbenzo<b>thiophene-3-carbonitrile; MFCD00128282; 2-Amino-3-cyano-6-methyl-4,5,6,7-tetrahydrobenzo[b]thiophene; 2-Amino-6-methyl-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carbonitrile

物化性质

• 密度: 1.22 g/cm3
• 沸点: 392.8ºC at 760 mmHg
• 熔点: 147 - 149ºC
• 分子式: C₁₀H₁₂N₂S
• 分子量: 192.28100
• 闪点: 191.4ºC
• 精确质量: 192.07200
• PSA: 78.05000
• LogP: 2.90798
• 外观性状: 固体
• 折射率: 1.607
• 储存条件: 2-8°C， 避光， 惰性气体
• 分子结构:

  1、 摩尔折射率：54.15

  2、 摩尔体积（cm³/mol）：156.8

  3、 等张比容（90.2K）：431.0

  4、 表面张力（dyne/cm）：57.1

  5、 极化率（10-24cm3）：21.46

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.2

  2.氢键供体数量:1

  3.氢键受体数量:3

  4.可旋转化学键数量:0

  5.互变异构体数量:2

  6.拓扑分子极性表面积78

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:245

  10.同位素原子数量:0

  11.确定原子立构中心数量:0

  12.不确定原子立构中心数量:1

  13.确定化学键立构中心数量:0

  14.不确定化学键立构中心数量:0

  15.共价键单元数量:1

MSDS

Name: 2-Amino-6-methyl-4 5 6 7-tetrahydro-1-benzothiophene-3-carbonitrile Material Safety Data Sheet Synonym: CAS: 42225-04-7 Section 1 - Chemical Product MSDS Name:2-Amino-6-methyl-4 5 6 7-tetrahydro-1-benzothiophene-3-carbonitrile Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 42225-04-7 2-Amino-6-methyl-4,5,6,7-tetrahydro-1- 97% 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. 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: 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. Section 6 - ACCIDENTAL RELEASE MEASURES General Information: Use proper personal protective equipment as indicated in Section 8. Spills/Leaks: Vacuum or sweep up material and place into a suitable disposal container. 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. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 42225-04-7: 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: Solid Color: Not available. Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 147 - 149 deg C 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: C10H12N2S Molecular Weight: 0 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 42225-04-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 2-Amino-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Shipping Name: NITRILES, SOLID, TOXIC, N.O.S.* Hazard Class: 6.1 UN Number: 3276 Packing Group: III IMO Shipping Name: NITRILES, TOXIC, N.O.S. Hazard Class: 6.1 UN Number: 3276 Packing Group: III RID/ADR Shipping Name: NITRILES, TOXIC, N.O.S. Hazard Class: 6.1 UN Number: 3276 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# 42225-04-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 42225-04-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 42225-04-7 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xn: Harmful;
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): S36/37
• 危险品运输编码: UN3276
• 海关编码: 2934999090

合成路线

589-92-4 109-77-3 ~94% 42225-04-7

文献：Wang, Tao; Huang, Xian-Gui; Liu, Jia; Li, Bo; Wu, Jin-Jin; Chen, Kai-Xian; Zhu, Wei-Liang; Xu, Xiao-Yong; Zeng, Bu-Bing Synlett, 2010 , # 9 p. 1351 - 1354

海关

海关编码	2934999090
中文概述	2934999090. 其他杂环化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:20.0%
申报要素	品名, 成分含量, 用途
Summary	2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%