95735-63-0

• 常用中文名：2-(3,4-二甲氧基苯基硫代)乙酸
• 常用英文名：2-(3,4-dimethoxyphenylthio)acetic acid
• CAS号：95735-63-0
• 分子式：C₁₀H₁₂O₄S
• 分子量：228.26500
• 发布时间：2018-12-26 12:01:06
• 更新时间：2024-01-16 13:31:41

名称

• 中文名: 2-(3,4-二甲氧基苯基硫代)乙酸
• 英文名: 2-(3,4-dimethoxyphenylthio)acetic acid
• 中文别名: 2-(3,4-二甲氧基硫苯)醋酸; (3,4-二甲氧基苯基硫代)乙酸
• 英文别名: (3,4-Dimethoxy-phenylmercapto)-essigsaeure; MFCD00052112; (3,4-dimethoxy-phenylsulfanyl)-acetic acid; (3,4-Dimethoxyphenylthio)acetic acid

物化性质

• 密度: 1.29g/cm3
• 沸点: 376.4ºC at 760mmHg
• 熔点: 99-104 °C
• 分子式: C₁₀H₁₂O₄S
• 分子量: 228.26500
• 闪点: 181.4ºC
• 精确质量: 228.04600
• PSA: 81.06000
• LogP: 1.88050
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。远离氧化剂。

• 稳定性:

  常温常压下稳定，避免与强氧化剂，碱接触。

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：2.8

  2、 氢键供体数量：0

  3、 氢键受体数量：4

  4、 可旋转化学键数量：4

  5、 互变异构体数量：

  6、 拓扑分子极性表面积（TPSA）：58.6

  7、 重原子数量：15

  8、 表面电荷：-1

  9、 复杂度：204

  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：0

  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

• 更多:

  1. 性状：浅黄色结晶性粉末

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：101-103

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC，2mmHg）：未确定

  7. 折射率(n20/D)：未确定

  8. 闪点（ºC）：未确定

  9. 比旋光度（º）：未确定

  10. 自燃点或引燃温度（ºC）：未确定

  11. 蒸气压（mmHg,20ºC）：未确定

  12. 饱和蒸气压（kPa,25ºC）：未确定

  13. 燃烧热（KJ/mol）：未确定

  14. 临界温度（ºC）：未确定

  15. 临界压力（KPa）：未确定

  16. 油水（辛醇/水）分配系数的对数值：未确定

  17. 爆炸上限（%,V/V）：未确定

  18. 爆炸下限（%,V/V）：未确定

  19. 溶解性：未确定

MSDS

Name: 2-(3 4-Dimethoxyphenylthio)acetic acid Material Safety Data Sheet Synonym: CAS: 95735-63-0 Section 1 - Chemical Product MSDS Name:2-(3 4-Dimethoxyphenylthio)acetic acid Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 95735-63-0 2-(3,4-Dimethoxyphenylthio)acetic acid 100 unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. 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: Treat symptomatically and supportively. 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. Avoid generating dusty conditions. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid breathing dust. Storage: Store in a cool, dry place. Store in a tightly closed container. 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# 95735-63-0: 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. 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: 101 - 103 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: C10H12O4S Molecular Weight: 228.27 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Dust generation, excess heat. Incompatibilities with Other Materials: Oxidizing agents, reducing agents, bases. Hazardous Decomposition Products: Sulfur dioxide, carbon monoxide, carbon dioxide, sulfuric acid. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 95735-63-0 unlisted. LD50/LC50: Not available. Carcinogenicity: 2-(3,4-Dimethoxyphenylthio)acetic acid - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Other No information available. Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Shipping Name: Not regulated. Hazard Class: UN Number: Packing Group: IMO Shipping Name: Not regulated. Hazard Class: UN Number: Packing Group: RID/ADR Shipping Name: Not regulated. Hazard Class: UN Number: Packing group: 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# 95735-63-0: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 95735-63-0 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 95735-63-0 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

生态学数据: 对水稍微危害，避免未稀释或大量的产品接触地下水、水道或污水系统。 若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): Xi:Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S37/39-S26
• 海关编码: 2930909090

合成路线

700-96-9 3926-62-3 ~% 95735-63-0

文献：Journal and Proceedings of the Royal Society of New South Wales, , vol. 71, p. 112,113

6315-89-5 ~% 95735-63-0

文献：Molecular Crystals and Liquid Crystals (1969-1991), , vol. 122, p. 141 - 150

700-96-9 105-36-2 ~% 95735-63-0

文献：Molecular Crystals and Liquid Crystals (1969-1991), , vol. 122, p. 141 - 150

海关

海关编码	2930909090
中文概述	2930909090. 其他有机硫化合物. 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:30.0%
申报要素	品名, 成分含量, 用途
Summary	2930909090. other organo-sulphur compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%