636-53-3

• 常用中文名：间苯二甲酸二乙酯
• 常用英文名：Diethyl isophthalate
• CAS号：636-53-3
• 分子式：C₁₂H₁₄O₄
• 分子量：222.237
• 发布时间：2018-03-20 08:00:00
• 更新时间：2024-01-03 14:22:13
• 在采用巴斯夫工艺生产甲苯二异氰酸酯的过程中，被用作重溶剂

名称

• 中文名: 间苯二甲酸二乙酯
• 英文名: Diethyl isophthalate
• 中文别名: 二乙基 异邻苯二甲酸酯; 1,3-苯二甲酸二乙酯; 特效溶剂DEIP
• 英文别名: Diethyl isophthalate; diethyl benzene-1,3-dicarboxylate; 1,3-Benzenedicarboxylic acid, diethyl ester

物化性质

• 密度: 1.1±0.1 g/cm3
• 沸点: 302.0±10.0 °C at 760 mmHg
• 熔点: 11.5ºC
• 分子式: C₁₂H₁₄O₄
• 分子量: 222.237
• 闪点: 157.7±8.5 °C
• 精确质量: 222.089203
• PSA: 52.60000
• LogP: 3.51
• 外观性状: 液体
• 蒸汽压: 0.0±0.6 mmHg at 25°C
• 折射率: 1.508
• 储存条件: 室温，干燥
• 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:4

  4.可旋转化学键数量:6

  5.互变异构体数量:无

  6.拓扑分子极性表面积:52.6

  7.重原子数量:16

  8.表面电荷:0

  9.复杂度:225

  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

MSDS

Name: Diethyl isophthalate Material Safety Data Sheet Synonym: CAS: 636-53-3 Section 1 - Chemical Product MSDS Name:Diethyl isophthalate Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 636-53-3 Diethyl isophthalate 211-260-1 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# 636-53-3: 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: Viscous liquid Color: Not available. Odor: mild odor - characteristic odor pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 166 deg C @10mmHg Freezing/Melting Point: 12 deg C Autoignition Temperature: Not available. Flash Point: 163 deg C ( 325.40 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Insoluble. Specific Gravity/Density: 1.123 Molecular Formula: C12H14O4 Molecular Weight: 222.24 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, carbon dioxide. Hazardous Polymerization: Will not occur. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 636-53-3: NT2500000 LD50/LC50: Not available. Carcinogenicity: Diethyl isophthalate - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. 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 Not regulated as a hazardous material. IMO Not regulated as a hazardous material. RID/ADR Not regulated as a hazardous material. 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# 636-53-3: No information available. Canada CAS# 636-53-3 is listed on Canada's NDSL List. CAS# 636-53-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 636-53-3 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

CHEMICAL IDENTIFICATION RTECS NUMBER : NT2500000 CHEMICAL NAME : Isophthalic acid, diethyl ester CAS REGISTRY NUMBER : 636-53-3 BEILSTEIN REFERENCE NO. : 2052705 LAST UPDATED : 199701 DATA ITEMS CITED : 2 MOLECULAR FORMULA : C12-H14-O4 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LDLo - Lowest published lethal dose ROUTE OF EXPOSURE : Intraperitoneal SPECIES OBSERVED : Rodent - mouse DOSE/DURATION : 1111 mg/kg TOXIC EFFECTS : Sense Organs and Special Senses (Eye) - ptosis Behavioral - somnolence (general depressed activity) REFERENCE : JPMSAE Journal of Pharmaceutical Sciences. (American Pharmaceutical Assoc., 2215 Constitution Ave., NW, Washington, DC 20037) V.50- 1961- Volume(issue)/page/year: 56,1446,1967

安全

• 危害码 (欧洲): Xi
• 海关编码: 2917399090

合成路线

64-67-5 121-91-5 ~% 636-53-3

文献：Synthesis, , # 1 p. 40 - 45

64-17-5 121-91-5 ~% 636-53-3

文献：Journal of the Chemical Society, , vol. 69, p. 1241 Journal of the Chemical Society, , vol. 77, p. 278

64-17-5 99-63-8 ~% 636-53-3

文献：Journal of Molecular Structure, , vol. 554, # 2-3 p. 211 - 223

3725-40-4 623-47-2 ~% 84-66-2 636-53-3

文献：Tetrahedron, , vol. 60, # 7 p. 1683 - 1691

上下游产品

上游产品  6
64-67-5 121-91-5 64-17-5 99-63-8
3725-40-4 623-47-2
下游产品  9
18189-42-9 6781-42-6 121-91-5 74380-71-5
127437-29-0 10560-13-1 1740-57-4 2305-31-9
4654-20-0

海关

海关编码	2917399090
中文概述	2917399090 其他芳香多元羧酸. 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, 对苯二甲酸请注明4-CBA值, 对苯二甲酸请注明P-TL酸值, 对苯二甲酸请注明色度, 对苯二甲酸请注明水分
Summary	2917399090 aromatic polycarboxylic acids, their anhydrides, halides, peroxides, peroxyacids and their derivatives。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:6.5%。General tariff:30.0%