38404-42-1

• 常用中文名：3,4-二甲基苯甲酸甲酯
• 常用英文名：Methyl 3,4-dimethylbenzoate
• CAS号：38404-42-1
• 分子式：C₁₀H₁₂O₂
• 分子量：164.20100
• 相关类别： 化学试剂 有机试剂 酯类 甲酯类化合物
• 发布时间：2018-02-27 08:00:00
• 更新时间：2024-01-15 14:57:08

名称

• 中文名: 3,4-二甲基苯甲酸甲酯
• 英文名: Methyl 3,4-dimethylbenzoate
• 英文别名: Benzoic acid,3,4-dimethyl-,methyl ester; methyl ester of 3,4-dimethylbenzoic acid; 3,4-Dimethyl-benzoesaeure-methylester; MFCD00219861; 3,4-dimethyl-benzoic acid methyl ester; 5-Fluoro-pyridine-2-carbonitrile

物化性质

• 密度: 1.027g/cm3
• 沸点: 129 °C0.2 mm Hg(lit.)
• 熔点: 60-62 °C(lit.)
• 分子式: C₁₀H₁₂O₂
• 分子量: 164.20100
• 闪点: 108.4ºC
• 精确质量: 164.08400
• PSA: 26.30000
• LogP: 2.09000
• 折射率: 1.508
• 储存条件:

  密封、阴凉、干燥保存

• 稳定性:

  常规情况下不会分解，没有危险反映

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:0

  3.氢键受体数量:2

  4.可旋转化学键数量:2

  5.互变异构体数量:3

  6.拓扑分子极性表面积26.3

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:165

  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：粉末

  2. 密度（g/mL,20 ºC）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）： 未确定

  4. 熔点（ºC）：35-37

  5. 沸点（ºC,1.1 kPa）：未确定

  6. 沸点（ºC,50mm hg）：未确定

  7. 折射率：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（kPa,25ºC）：未确定

  12. 饱和蒸气压（kPa,60ºC）： 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：不能溶解的

MSDS

Name: Methyl 3 4-dimethylbenzoate 97% Material Safety Data Sheet Synonym: CAS: 38404-42-1 Section 1 - Chemical Product MSDS Name:Methyl 3 4-dimethylbenzoate 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 38404-42-1 Methyl 3,4-dimethylbenzoate 97% unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Not available. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. May be harmful if absorbed through the skin. Ingestion: May cause irritation of the digestive tract. May be harmful if swallowed. Inhalation: May cause 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. 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: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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# 38404-42-1: 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: off-white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. 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: C10H12O2 Molecular Weight: 164 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 38404-42-1 unlisted. LD50/LC50: Not available. Carcinogenicity: Methyl 3,4-dimethylbenzoate - 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 No information available. IMO No information available. RID/ADR No information available. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 38404-42-1: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 38404-42-1 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 38404-42-1 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: 通常来说对水是无害的，若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): Xi
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S37
• 海关编码: 2916399090

合成路线

67-56-1 619-04-5 ~98% 38404-42-1

文献：Woodhead, Andrew J.; Angove, Hayley; Carr, Maria G.; Chessari, Gianni; Congreve, Miles; Coyle, Joseph E.; Cosme, Jose; Graham, Brent; Day, Philip J.; Downham, Robert; Fazal, Lynsey; Feltell, Ruth; Figueroa, Eva; Frederickson, Martyn; Lewis, Jonathan; McMenamin, Rachel; Murray, Christopher W.; O'Brien, M. Alistair; Parra, Lina; Patel, Sahil; Phillips, Theresa; Rees, David C.; Rich, Sharna; Smith, Donna-Michelle; Trewartha, Gary; Vinkovic, Mladen; Williams, Brian; Woolford, Alison J.-A. Journal of Medicinal Chemistry, 2010 , vol. 53, # 16 p. 5956 - 5969

619-04-5 ~95% 38404-42-1

文献：Rational Drug Design Laboratories Patent: US5698580 A1, 1997 ;

67-56-1 6966-10-5 ~92% 38404-42-1

文献：Wang, Lianyue; Li, Jun; Dai, Wen; Lv, Ying; Zhang, Yi; Gao, Shuang Green Chemistry, 2014 , vol. 16, # 4 p. 2164 - 2173

112926-00-8 619-04-5 ~% 38404-42-1

文献：Hitachi Chemical Co., Ltd.; HITACHI, LTD. Patent: EP284370 A2, 1988 ;

95-47-6 ~% 38404-42-1

文献：Gready, Jill E.; Hambley, Trevor W.; Kakiuchi, Kiyomi; Kobiro, Kazuya; Sternhell, Sever; Tansey, Charles W.; Tobe, Yoshito Journal of the American Chemical Society, 1990 , vol. 112, # 21 p. 7537 - 7540

583-71-1 ~% 38404-42-1

文献：Gready, Jill E.; Hambley, Trevor W.; Kakiuchi, Kiyomi; Kobiro, Kazuya; Sternhell, Sever; Tansey, Charles W.; Tobe, Yoshito Journal of the American Chemical Society, 1990 , vol. 112, # 21 p. 7537 - 7540

186581-53-3 619-04-5 ~% 38404-42-1

文献：Budesinsky, Milos; Kulhanek, Jiri; Boehm, Stanislav; Cigler, Petr; Exner, Otto Magnetic Resonance in Chemistry, 2004 , vol. 42, # 10 p. 844 - 851

619-04-5 74-88-4 ~% 38404-42-1

文献：Gholamipour-Shirazi, Azarmidokht; Rolando, Christian Organic Process Research and Development, 2012 , vol. 16, # 5 p. 811 - 818

海关

海关编码	2916399090
中文概述	2916399090 其他芳香一元羧酸. 增值税率:17.0% 退税率:9.0% 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, 丙烯酸、丙烯酸盐或酯应报明包装
Summary	2916399090 other aromatic monocarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%