104-15-4

• 常用中文名：对甲苯磺酸
• 常用英文名：p-Toluenesulfonic acid
• CAS号：104-15-4
• 分子式：C₇H₈O₃S
• 分子量：172.202
• 相关类别： 有机原料 羧酸类化合物及衍生物 羧酸的卤化、磺化、硝化或亚硝化衍生物
• 发布时间：2018-02-08 08:00:00
• 更新时间：2024-01-02 19:14:00
• 【用途一】
  用于医药、农药、染料和洗涤剂，还用于塑料和印刷涂料
  【用途二】
  用作化学试剂，也用于染料、有机合成
  【用途三】
  用作医药（如强力霉素）、农药（如三氯杀螨醇）、染料等的中间体。也用于洗涤剂、塑料、涂料等方面。

名称

• 中文名: 对甲苯磺酸
• 英文名: toluene-4-sulfonic acid
• 中文别名: 甲苯磺酸; 4-甲苯磺酸
• 英文别名: p-Toluenesulfonic acid; MFCD00064387; 4-Methylbenzenesulfonic acid; EINECS 203-180-0

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 116 °C
• 熔点: 106~107℃
• 分子式: C₇H₈O₃S
• 分子量: 172.202
• 闪点: 41 °C
• 精确质量: 172.019409
• PSA: 62.75000
• LogP: 0.93
• 外观性状: 白色晶体
• 折射率: 1.563
• 储存条件:

  密封贮藏，储存在阴凉、干燥地方，远离火源。

  采用塑料袋外加木箱包装，贮存于阴凉、通风、干燥处。按有毒化学品规定贮运。

• 稳定性:

  1.与金属，强氧化剂，强碱，胺类，硝酸铵，三氟化氯，硝酸， 高锰酸盐，过氧化钠，过氧化氢，乙醛，酸（矿物，氧化，如铬酸，次氯酸，硝酸，硫酸） ，腐蚀剂（如氨，氢氧化铵，氢氧化钙，氢氧化钾，氢氧化钠） ，氯磺酸，发烟硫酸，溴五氟化，高氯酸，钾叔丁醇反应。

  2.具有中等毒性。刺激皮肤、眼睛和黏膜。大鼠经口ＬＤ５０２４８０ｍｇ／ｋｇ，小鼠经口ＬＤ５０４００ｍｇ／ｋｇ。其钠盐无毒。生产过程中使用的甲苯具有毒性，对人体的肝和造血系统以及神经系统有损害。浓硫酸具有极强的腐蚀性，因此生产系统设备应保持良好的密闭性，防止泄漏，操作人员应穿戴防护用具。

• 水溶解性: soluble
• 分子结构:

  1、摩尔折射率：41.72

  2、摩尔体积（cm³/mol）：128.4

  3、等张比容（90.2K）：338.5

  4、表面张力（dyne/cm）：48.2

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：16.54

  7、单一同位素质量：172.019414 Da

  8、标称质量：172 Da

  9、平均质量：172.2016 Da

• 计算化学:

  1、 疏水参数计算参考值（XlogP）：1.7

  2、 氢键供体数量：1

  3、 氢键受体数量：3

  4、 可旋转化学键数量：1

  5、 互变异构体数量：

  6、 拓扑分子极性表面积（TPSA）：54.4

  7、 重原子数量：11

  8、 表面电荷：0

  9、 复杂度：206

  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：无色单斜片状或柱状醋酸气味晶体

  2. 密度（g/mL,20℃）：1.07

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：106-107

  5. 沸点（ºC,常压）：116

  6. 沸点（ºC,50mmHg）：未确定

  7. 折射率(n20/D)：未确定

  8. 闪点（ºC）：41

  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）：14

  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：易溶于乙醇和乙醚，稍溶于水和热苯。

MSDS

Name: p-Toluenesulfonic Acid Monohydrate Material Safety Data Sheet Synonym: Benzenesulfonic acid, 4-methyl-, monohydrate; Toluene, 4-sulfonic acid, monohydrate; PTSA monohydrate CAS: 104-15-4 Section 1 - Chemical Product MSDS Name:p-Toluenesulfonic Acid Monohydrate Material Safety Data Sheet Synonym:Benzenesulfonic acid, 4-methyl-, monohydrate; Toluene, 4-sulfonic acid, monohydrate; PTSA monohydrate Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 104-15-4 p-Toluenesulfonic acid monohydrate > 97.5 unlisted Hazard Symbols: XI Risk Phrases: 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Irritating to eyes, respiratory system and skin.Hygroscopic (absorbs moisture from the air). Potential Health Effects Eye: Causes severe eye irritation and possible burns. Skin: Causes skin irritation. Not expected to cause an allergic skin reaction. Ingestion: May be harmful if swallowed. Inhalation: Dust is irritating to the respiratory tract. Chronic: Chronic exposure may cause effects similar to those of acute exposure. Section 4 - FIRST AID MEASURES Eyes: In case of contact, immediately flush eyes with plenty of water for at least 15 minutes. Get medical aid immediately. Skin: In case of contact, flush skin with plenty of water. Remove contaminated clothing and shoes. Get medical aid if irritation develops and persists. Wash clothing before reuse. Ingestion: If swallowed, do not induce vomiting unless directed to do so by medical personnel. Never give anything by mouth to an unconscious person. Get medical aid. Inhalation: If inhaled, remove to fresh air. 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. This material in sufficient quantity and reduced particle size is capable of creating a dust explosion. Contact with metals may evolve flammable hydrogen gas. Extinguishing Media: Use water spray, dry chemical, or carbon dioxide. 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. Minimize dust generation and accumulation. Keep container tightly closed. Avoid breathing dust. Do not get in eyes. Avoid contact with skin and clothing. Storage: 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 adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 104-15-4: CAS# 6192-52-5: 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 gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure. Respirators: A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use. Section 9 - PHYSICAL AND CHEMICAL PROPERTIES Physical State: Crystals Color: white Odor: none reported pH: Not applicable. Vapor Pressure: 0.0000027 mm Hg @ 25 deg C Viscosity: Not available. Boiling Point: 140 deg C @ 20 mmHg Freezing/Melting Point: 103 deg C Autoignition Temperature: 350 deg C ( 662.00 deg F) Flash Point: 180 deg C ( 356.00 deg F) Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Not available. Solubility in water: Soluble. Specific Gravity/Density: Not available. Molecular Formula: C7H8O3S.H2O Molecular Weight: 190.22 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Dust generation, moisture, excess heat. Incompatibilities with Other Materials: Strong oxidizing agents, strong bases, metals. Hazardous Decomposition Products: Carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 104-15-4: XT6300000 CAS# 6192-52-5: DB7164000 LD50/LC50: CAS# 104-15-4: Oral, rat: LD50 = 2480 mg/kg. CAS# 6192-52-5: Oral, mouse: LD50 = 1683 mg/kg; Oral, rat: LD50 = 2570 mg/kg. Skin absorption LD50 guinea pig: no evidence at 1.0 g/kg. irritation, guinea pig: Moderate. pig: Moderate exacerbation. sensitize any animals tested. Company) Carcinogenicity: p-Toluenesulfonic acid anhydrous - Not listed by ACGIH, IARC, or NTP. p-Toluenesulfonic acid monohydrate - Not listed by ACGIH, IARC, or NTP. Other: See actual entry in RTECS for complete information. Section 12 - ECOLOGICAL INFORMATION Ecotoxicity: Fish: Fathead Minnow: > 100 mg/l; 96 hr; LC50 Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Shipping Name: ARYLSULPHONIC ACIDS, SOLID Hazard Class: 8 UN Number: 2585 Packing Group: III IMO Shipping Name: ARYLSULPHONIC ACIDS, SOLID Hazard Class: 8 UN Number: 2585 Packing Group: III RID/ADR Shipping Name: ARYLSULPHONIC ACIDS, SOLID Hazard Class: 8 UN Number: 2585 Packing group: III 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 Wear suitable gloves. WGK (Water Danger/Protection) CAS# 104-15-4: 1 CAS# 6192-52-5: 1 Canada CAS# 104-15-4 is listed on Canada's DSL List. CAS# 104-15-4 is not listed on Canada's Ingredient Disclosure List. CAS# 6192-52-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 104-15-4 is listed on the TSCA inventory. CAS# 6192-52-5 is not on the TSCA Inventory because it is a hydrate. It is considered to be listed if the CAS number for the anhydrous form is on the inventory (40CFR720.3(u)(2)). SECTION 16 - ADDITIONAL INFORMATION N/A

毒性和生态

毒理学数据: 1、急性毒性：大鼠经口LD50：2480mg/kg；鹌鹑经口LD50：>316mg/kg； CHEMICAL IDENTIFICATION RTECS NUMBER : XT6300000 CHEMICAL NAME : p-Toluenesulfonic acid CAS REGISTRY NUMBER : 104-15-4 BEILSTEIN REFERENCE NO. : 0472690 LAST UPDATED : 199710 DATA ITEMS CITED : 7 MOLECULAR FORMULA : C7-H8-O3-S MOLECULAR WEIGHT : 172.21 WISWESSER LINE NOTATION : WSQR D1 HEALTH HAZARD DATA ACUTE TOXICITY DATA TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Rodent - rat DOSE/DURATION : 2480 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : 85JCAE "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986 Volume(issue)/page/year: -,1055,1986 TYPE OF TEST : LD50 - Lethal dose, 50 percent kill ROUTE OF EXPOSURE : Oral SPECIES OBSERVED : Bird - quail DOSE/DURATION : >316 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : EESADV Ecotoxicology and Environmental Safety. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1977- Volume(issue)/page/year: 6,149,1982 *** U.S. STANDARDS AND REGULATIONS *** EPA FIFRA 1988 PESTICIDE SUBJECT TO REGISTRATION OR RE-REGISTRATION FEREAC Federal Register. (U.S. Government Printing Office, Supt. of Documents, Washington, DC 20402) V.1- 1936- Volume(issue)/page/year: 54,7740,1989 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 81921 No. of Facilities: 3642 (estimated) No. of Industries: 41 No. of Occupations: 44 No. of Employees: 56637 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 81921 No. of Facilities: 2703 (estimated) No. of Industries: 59 No. of Occupations: 67 No. of Employees: 87942 (estimated) No. of Female Employees: 19232 (estimated)

安全

• 危害码 (欧洲): C:Corrosive
• 风险声明 (欧洲): R10;R34
• 安全声明 (欧洲): S45-S26-S23
• 危险品运输编码: 2585
• WGK德国: 3.0
• 包装等级: III
• 危险类别: 8
• 海关编码: 2904909090

合成路线

上下游产品

上游产品  8
98-59-9 106-45-6 49834-35-7 657-84-1
103-19-5 84877-44-1 3695-77-0 1950-69-2
下游产品  10
1028-12-2 7642-04-8 13389-42-9 111-66-0
110811-34-2 106-78-5 1108656-90-1 104808-01-7
383-50-6 3479-47-8

制备

由对甲苯磺酰氯水解而得。也可采用甲苯为原料，经硫酸磺化而得。

海关

海关编码	2904100000
中文概述	2904100000 仅含磺基的衍生物及其盐和乙酯。监管条件:无。增值税率:17.0%。退税率:9.0%。最惠国关税:5.5%。普通关税:30.0%
申报要素	品名, 成分含量, 用途
Summary	2904100000 derivatives containing only sulpho groups, their salts and ethyl esters。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%