2131-62-6

• 常用中文名：4-羧苯基异硫氰酸酯
• 常用英文名：Benzoic acid,4-isothiocyanato-
• CAS号：2131-62-6
• 分子式：C₈H₅NO₂S
• 分子量：179.19600
• 相关类别： 化学试剂 有机试剂 芳香酸
• 发布时间：2018-06-23 18:48:38
• 更新时间：2024-01-09 17:43:49

名称

• 中文名: 4-羧基苯基异硫氰酸酯
• 英文名: 4-isothiocyanatobenzoic acid
• 英文别名: p-isothiocyanatobenzoic acid; 4-Carboxyphenyl isothiocyanate; 4-Icba; MFCD00041369; Benzoic acid,4-isothiocyanato

物化性质

• 密度: 1.27g/cm3
• 沸点: 361.6ºC at 760mmHg
• 熔点: 220 °C
• 分子式: C₈H₅NO₂S
• 分子量: 179.19600
• 闪点: 172.5ºC
• 精确质量: 179.00400
• PSA: 81.75000
• LogP: 2.11910
• 外观性状: 灰白色粒状的固体
• 蒸汽压: 7.34E-06mmHg at 25°C
• 储存条件:

  冷藏应贮存于阴凉，干燥的地方。存放于密闭容器中。

• 稳定性:

  避免氧化物接触，危险分解产品为一氧化碳和二氧化碳，硫氧化物，包括硫氧化物和二氧化硫。

• 分子结构:

  1、 摩尔折射率：48.94

  2、 摩尔体积（m³/mol）：140.7

  3、 等张比容（90.2K）：368.3

  4、 表面张力（dyne/cm）：46.9

  5、 极化率（10 ^-24cm ³）：19.40

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:1

  3.氢键受体数量:4

  4.可旋转化学键数量:2

  5.互变异构体数量:无

  6.拓扑分子极性表面积81.8

  7.重原子数量:12

  8.表面电荷:0

  9.复杂度:215

  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：固体

  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）：220

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC, 11mmHg）：未确定

  7. 折射率（nD20）：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,100ºC）：未确定

  12. 饱和蒸气压（kPa,20ºC）：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: 4-Isothiocyanatobenzoic acid 98% Material Safety Data Sheet Synonym: 4-Carboxyphenyl isothiocyanat CAS: 2131-62-6 Section 1 - Chemical Product MSDS Name:4-Isothiocyanatobenzoic acid 98% Material Safety Data Sheet Synonym:4-Carboxyphenyl isothiocyanat Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 2131-62-6 4-Isothiocyanatobenzoic acid 98% unlisted Hazard Symbols: XN Risk Phrases: 20/21/22 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Harmful by inhalation, in contact with skin and if swallowed. Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Lachrymator (substance which increases the flow of tears). Skin: Causes skin irritation. Harmful if absorbed through the skin. Ingestion: Harmful if swallowed. May cause irritation of the digestive tract. Inhalation: Harmful if inhaled. Causes 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: 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# 2131-62-6: 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: 220 deg C(decom) 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: C8H5NO2S Molecular Weight: 179.2 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Moisture sensitive. Conditions to Avoid: Incompatible materials, exposure to moist air or water. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, carbon dioxide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 2131-62-6 unlisted. LD50/LC50: Not available. Carcinogenicity: 4-Isothiocyanatobenzoic acid - 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: TOXIC SOLID, ORGANIC, N.O.S.* Hazard Class: 6.1 UN Number: 2811 Packing Group: III IMO Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing Group: III RID/ADR Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 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. 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 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. WGK (Water Danger/Protection) CAS# 2131-62-6: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 2131-62-6 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 2131-62-6 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: 1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

安全

• 危害码 (欧洲): Xn: Harmful;T: Toxic;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S36/37/39-S26
• 危险品运输编码: 2811
• 海关编码: 2930909090

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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%