4947-89-1

• 常用中文名：对氯苯基硫脲
• 常用英文名：1-(3-CHLOROPHENYL)-2-THIOUREA
• CAS号：4947-89-1
• 分子式：C₇H₇ClN₂S
• 分子量：186.66200
• 相关类别： 化学试剂 有机试剂 硫脲
• 发布时间：2018-02-18 08:00:00
• 更新时间：2025-09-11 20:44:00

名称

• 中文名: 1-(3-氯苯基)-2-硫脲
• 英文名: 3-chlorophenylthiourea
• 中文别名: 3-氯苯硫脲; 3-氯苯(基)硫脲
• 英文别名: 1-(3-CHLOROPHENYL)-2-THIOUREA; 1-(3-Chlorophenyl)thiourea; (3-chlorophenyl)thiourea; MFCD00022165; N-(3-Chlorophenyl)thiourea; 3-Chlorophenylthiourea

物化性质

• 密度: 1.441g/cm3
• 沸点: 296.7ºC at 760mmHg
• 熔点: 137-138 °C
• 分子式: C₇H₇ClN₂S
• 分子量: 186.66200
• 闪点: 133.2ºC
• 精确质量: 186.00200
• PSA: 70.14000
• LogP: 2.76880
• 外观性状: 固体;White to Almost white powder to crystal
• 折射率: 1.727
• 储存条件:

  常温，避光，通风干燥处，密封保存

• 稳定性:

  常温常压下稳定

• 分子结构:

  1、 摩尔折射率：51.58

  2、 摩尔体积（m³/mol）：129.5

  3、 等张比容（90.2K）：377.6

  4、 表面张力（dyne/cm）：72.2

  5、 极化率（10 ^-24cm ³）：20.44

• 计算化学:

  1.疏水参数计算参考值（XlogP）:无

  2.氢键供体数量:2

  3.氢键受体数量:1

  4.可旋转化学键数量:1

  5.互变异构体数量:3

  6.拓扑分子极性表面积70.1

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:151

  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：不确定

  2. 密度（g/mL ,25/4℃）：不确定

  3. 相对蒸汽密度（g/mL,空气=1）：不确定

  4. 熔点（ºC）：137-138

  5. 沸点（ºC）：不确定

  6. 沸点（ºC,14mmHg）：不确定

  7. 折射率（nD20）：不确定

  8. 闪点（ºF）：不确定

  9. 比旋光度（º, C=0.25, MeOH）：不确定

  10. 自燃点或引燃温度（ºC）：不确定

  11. 蒸气压（kPa,25ºC）：不确定

  12. 饱和蒸气压（kPa,60ºC）：不确定

  13. 燃烧热（KJ/mol）：不确定

  14. 临界温度（ºC）：不确定

  15. 临界压力（KPa）：不确定

  16. 油水（辛醇/水）分配系数的对数值：不确定

  17. 爆炸上限（%,V/V）：不确定

  18. 爆炸下限（%,V/V）：不确定

  19. 溶解性：不确定

MSDS

Name: 1-(3-Chlorophenyl)-2-thiourea Material Safety Data Sheet Synonym: CAS: 4947-89-1 Section 1 - Chemical Product MSDS Name:1-(3-Chlorophenyl)-2-thiourea Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 4947-89-1 1-(3-Chlorophenyl)-2-thiourea unlisted Hazard Symbols: T+ Risk Phrases: 28 36/37/38 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Very toxic if swallowed. Irritating to eyes, respiratory system and skin. Potential Health Effects Eye: Causes eye irritation. Skin: Causes skin irritation. May be harmful if absorbed through the skin. Ingestion: May be fatal if swallowed. May cause irritation of the digestive tract. Inhalation: Causes respiratory tract irritation. May be harmful if inhaled. Chronic: Not available. Section 4 - FIRST AID MEASURES Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately. Skin: Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: Get medical aid immediately. Wash mouth out with water. Inhalation: Get medical aid immediately. Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. 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: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Use only in a chemical fume hood. Storage: Store in a cool, dry place. Store in a tightly closed container. Poison room locked. 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# 4947-89-1: 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: cream Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 137 - 138 deg C Autoignition Temperature: Not available. Flash Point: Not available. Explosion Limits, lower: Not available. Explosion Limits, upper: Not available. Decomposition Temperature: Solubility in water: Insoluble. Specific Gravity/Density: Molecular Formula: C7H7ClN2S Molecular Weight: 186.67 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Hydrogen chloride, carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 4947-89-1: YS7000000 LD50/LC50: CAS# 4947-89-1: Oral, rat: LD50 = 25 mg/kg. Carcinogenicity: 1-(3-Chlorophenyl)-2-thiourea - 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 Shipping Name: TOXIC SOLID, ORGANIC, N.O.S.* Hazard Class: 6.1 UN Number: 2811 Packing Group: II IMO Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing Group: II RID/ADR Shipping Name: TOXIC SOLID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2811 Packing group: II Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: T+ Risk Phrases: R 28 Very toxic if swallowed. R 36/37/38 Irritating to eyes, respiratory system and skin. Safety Phrases: S 22 Do not breathe dust. S 28A After contact with skin, wash immediately with plenty of water. S 36/37/39 Wear suitable protective clothing, gloves and eye/face protection. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 4947-89-1: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 4947-89-1 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 4947-89-1 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

毒理学数据: 1、急性毒性：小鼠口径LD50：25 mg/kg。 生态学数据: 该物质对环境可能有危害，对水体应给予特别注意 CHEMICAL IDENTIFICATION RTECS NUMBER : YS7000000 CHEMICAL NAME : Urea, 1-(m-chlorophenyl)-2-thio- CAS REGISTRY NUMBER : 4947-89-1 BEILSTEIN REFERENCE NO. : 2090370 LAST UPDATED : 199712 DATA ITEMS CITED : 1 MOLECULAR FORMULA : C7-H7-Cl-N2-S MOLECULAR WEIGHT : 186.67 WISWESSER LINE NOTATION : SUYZMR CG 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 : 25 mg/kg TOXIC EFFECTS : Details of toxic effects not reported other than lethal dose value REFERENCE : JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 90,260,1947

安全

• 危害码 (欧洲): T+: Very toxic;T: Toxic;
• 风险声明 (欧洲): R28
• 安全声明 (欧洲): S45-S36/37/39-S28A-S22
• 危险品运输编码: 2811
• RTECS号: YS7000000
• 包装等级: II
• 危险类别: 6.1
• 海关编码: 2930909090

合成路线

2392-68-9 ~88% 4947-89-1

文献：GLAXOSMITHKLINE LLC; CHEUNG, Mui; TANGIRALA, Raghuram, S. Patent: WO2014/74761 A2, 2014 ; Location in patent: Page/Page column 58 ;

1147550-11-5 108-42-9 ~% 4947-89-1

文献：THE BOARD OF TRUSTEES OF THE LELAND STANFORD JUNIOR UNIVERSITY; AUCKLAND UNISERVICES LIMITED Patent: WO2009/114552 A1, 2009 ; Location in patent: Page/Page column 86-87 ;

21258-04-8 ~90% 4947-89-1

文献：Rasmussen, C. R.; Villani, F. J.; Weaner, L. E.; Reynolds, B. E.; Hood, A. R.; et al. Synthesis, 1988 , # 6 p. 456 - 459

1391365-04-0 ~% 4947-89-1

文献：Karle, Michael; Knecht, Wolfgang; Xue, Yafeng Bioorganic and Medicinal Chemistry Letters, 2012 , vol. 22, # 14 p. 4839 - 4843

53662-48-9 ~% 4947-89-1

文献：Yella, Ramesh; Kavala, Veerababurao; Patel, Bhisma K. Synthetic Communications, 2011 , vol. 41, # 6 p. 792 - 805

108-42-9 ~% 4947-89-1

文献：Shearer, Barry G.; Lee, Shuliang; Oplinger, Jeffrey A.; Frick, Lloyd W.; Garvey, Edward P.; Furfine, Eric S. Journal of Medicinal Chemistry, 1997 , vol. 40, # 12 p. 1901 - 1905

1147550-11-5 141-85-5 ~90% 4947-89-1

文献：Uberhande; Thakare; Berad Journal of the Indian Chemical Society, 2010 , vol. 87, # 9 p. 1137 - 1141

333-20-0 141-85-5 ~% 4947-89-1

文献：Fernandes; Ganapathi Proceedings - Indian Academy of Sciences, Section A, 1951 , vol. 33, p. 364,365

上下游产品

上游产品  6
2392-68-9 108-42-9 21258-04-8 1391365-04-0
141-85-5 333-20-0
下游产品  10
3622-30-8 32686-54-7 1967-27-7 108-42-9
139-71-9 16596-00-2 14832-56-5 20358-00-3
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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%