5345-27-7

• 常用中文名：3-甲砜基苯甲酸
• 常用英文名：3-Methylsulfonyl benzoic acid
• CAS号：5345-27-7
• 分子式：C₈H₈O₄S
• 分子量：200.212
• 相关类别： 化学试剂 有机试剂 硫醇/硫酚
• 发布时间：2018-08-24 11:35:44
• 更新时间：2024-01-08 16:59:59
• 下载msds

名称

• 中文名: 3-甲砜基苯甲酸
• 英文名: 3-(Methylsulphonyl)benzoic Acid
• 中文别名: 3-(甲基磺酰基)苯甲酸
• 英文别名: 3-Methylsulfonyl benzoic acid; 3-Methylsulfonylbenzoic acid; 3-(Methylsulfonyl)benzoic acid; MFCD00216488; 3-Methylsulphonylbenzoic acid; Benzoic acid, 3-(methylsulfonyl)-

物化性质

• 密度: 1.4±0.1 g/cm3
• 沸点: 457.8±37.0 °C at 760 mmHg
• 熔点: 230-238 °C
• 分子式: C₈H₈O₄S
• 分子量: 200.212
• 闪点: 230.7±26.5 °C
• 精确质量: 200.014328
• PSA: 79.82000
• LogP: 0.58
• 外观性状: 灰白色晶体
• 蒸汽压: 0.0±1.2 mmHg at 25°C
• 折射率: 1.560
• 储存条件:

  常温，避光，阴凉干燥处，密封保存

• 稳定性:

  常温常压下稳定

• 分子结构:

  分子性质数据：

  1、 摩尔折射率：46.47

  2、 摩尔体积（m³/mol）：143.7

  3、 等张比容（90.2K）：383.7

  4、 表面张力（dyne/cm）：50.8

  5、 极化率（10 ^-24cm ³）：18.42

• 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79.8

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:288

  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：未确定

  2. 密度（g/mL,25/4℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：230-238

  5. 沸点（ºC,常压）：230-238

  6. 沸点（ºC,5.2kPa）：未确定

  7. 折射率：未确定

  8. 闪点（℃）：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：未确定。

MSDS

Name: 3-Methylsulphonylbenzoic Acid 95+% Material Safety Data Sheet Synonym: None Known CAS: 5345-27-7 Section 1 - Chemical Product MSDS Name:3-Methylsulphonylbenzoic Acid 95+% Material Safety Data Sheet Synonym:None Known Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 5345-27-7 3-Methylsulphonylbenzoic Acid 95+% unlisted Hazard Symbols: None Listed. Risk Phrases: None Listed. Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW The toxicological properties of this material have not been fully investigated. Potential Health Effects Eye: May cause eye irritation. Skin: May cause skin irritation. Ingestion: May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated. Inhalation: May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Chronic: No information found. 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. Wash clothing before reuse. Ingestion: Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Runoff from fire control or dilution water may cause pollution. Extinguishing Media: Use agent most appropriate to extinguish fire. 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. Clean up spills immediately, observing precautions in the Protective Equipment section. 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. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation. Storage: Keep container closed when not in use. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. 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 process enclosure, local exhaust ventilation, or other engineering controls to control airborne levels. Exposure Limits CAS# 5345-27-7: 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 minimize contact with skin. 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: white Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 230 deg C Autoignition Temperature: Not available. Flash Point: Not applicable. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Specific Gravity/Density: Molecular Formula: C8H8O4S Molecular Weight: 200.22 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Incompatible materials, dust generation, excess heat, strong oxidants. Incompatibilities with Other Materials: Oxidizing agents. Hazardous Decomposition Products: Carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, sulfur oxides (SOx), including sulfur oxide and sulfur dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 5345-27-7 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-Methylsulphonylbenzoic 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: 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: Not available. Risk Phrases: Safety Phrases: S 24/25 Avoid contact with skin and eyes. WGK (Water Danger/Protection) CAS# 5345-27-7: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 5345-27-7 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 5345-27-7 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: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境.

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): 41
• 安全声明 (欧洲): S24/25
• 海关编码: 2916399090

合成路线

4025-64-3 ~% 5345-27-7

文献：Journal of the Chemical Society, , p. 763,766

4869-59-4 ~% 5345-27-7

文献：US2453232 , ;

1227-49-2 ~% 5345-27-7

文献：Journal of the Chemical Society, , vol. 119, p. 1796

65-85-0 ~% 5345-27-7

文献：Journal of the Chemical Society, , vol. 119, p. 1796

4886-77-5 ~% 5345-27-7

文献：Recueil des Travaux Chimiques des Pays-Bas, , vol. 71, p. 295,299 Recueil des Travaux Chimiques des Pays-Bas, , vol. 72, p. 185,194

15436-23-4 7722-84-1 ~% 5345-27-7 70-55-3

文献：Journal of the Chemical Society, , p. 193

825-99-0 ~% 5345-27-7

文献：Journal of the American Chemical Society, , vol. 74, p. 1943,1944

10355-06-3 ~% 5345-27-7

文献：Recueil des Travaux Chimiques des Pays-Bas, , vol. 71, p. 295,299 Recueil des Travaux Chimiques des Pays-Bas, , vol. 72, p. 185,194 Journal of the American Chemical Society, , vol. 74, p. 1058 Journal of the American Chemical Society, , vol. 79, p. 916

4025-64-3 74-88-4 ~% 5345-27-7

文献：Collection of Czechoslovak Chemical Communications, , vol. 33, p. 3988 - 3999

上下游产品

上游产品  9
825-99-0 10355-06-3 4025-64-3 4869-59-4
1227-49-2 65-85-0 4886-77-5 74-88-4
7722-84-1
下游产品  6
220798-39-0 22821-75-6 22821-69-8 933696-63-0
58123-66-3 54857-54-4

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%