137724-66-4

• 常用中文名：3-氯-4-氟苯基异硫氰酸酯
• 常用英文名：3-chloro-4-fluorophenyl isothiocyanate
• CAS号：137724-66-4
• 分子式：C₇H₃ClFNS
• 分子量：187.62200
• 相关类别： 化学试剂 有机试剂 氰酸酯/异氰酸酯
• 发布时间：2018-04-27 08:00:00
• 更新时间：2024-01-05 09:40:09

名称

• 中文名: 3-氯-4-氟苯基异硫氰酸酯
• 英文名: 2-chloro-1-fluoro-4-isothiocyanatobenzene
• 中文别名: 3-氯-4-氟异硫氰酸苯酯
• 英文别名: 3-Chloro-4-fluorophenyl isothiocyanate; 3-chloro-4-fluorobenzenisothiocyanate; MFCD00060700; 2-chloro-1-fluoro-4-isothiocyanato-benzene

物化性质

• 密度: 1.31g/cm3
• 沸点: 115-117 °C (11 mmHg)
• 分子式: C₇H₃ClFNS
• 分子量: 187.62200
• 闪点: 130-132°C/15mm
• 精确质量: 186.96600
• PSA: 44.45000
• LogP: 3.21340
• 外观性状: 透明无色至淡黄色液体
• 储存条件:

  保持贮藏器密封、储存在阴凉、干燥的地方，确保工作间有良好的通风或排气装置

• 稳定性:

  如果遵照规格使用和储存则不会分解，未有已知危险反应

  避免氧化物、水分等

• 分子结构:

  1、摩尔折射率：47.1

  2、摩尔体积（cm³/mol）：142.2

  3、等张比容（90.2K）：347.3

  4、表面张力（dyne/cm）：35.6

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：18.67

  7、单一同位素质量：186.965875 Da

  8、标称质量：187 Da

  9、平均质量：187.6218 Da

• 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:3

  4.可旋转化学键数量:1

  5.互变异构体数量:无

  6.拓扑分子极性表面积44.4

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:181

  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：有刺激性气味的无色的液体

  2. 密度（g/mL,20℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：未确定

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC,2KPa）：130-132

  7. 折射率：未确定

  8. 闪点（ºC）：130-132

  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（Pa,20ºC）：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: 3-Chloro-4-fluorophenylisothiocyanate Material Safety Data Sheet Synonym: CAS: 137724-66-4 Section 1 - Chemical Product MSDS Name:3-Chloro-4-fluorophenylisothiocyanate Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 137724-66-4 3-Chloro-4-fluorophenylisothiocyanate 100 unlisted Hazard Symbols: T Risk Phrases: 23/24/25 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Toxic by inhalation, in contact with skin and if swallowed. Potential Health Effects Eye: May cause eye irritation. Lachrymator (substance which increases the flow of tears). Skin: May cause skin irritation. Toxic in contact with skin. Ingestion: May cause irritation of the digestive tract. Poison by ingestion. Inhalation: May cause respiratory tract irritation. Toxic 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: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable 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. Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION Engineering Controls: Use adequate ventilation to keep airborne concentrations low. Exposure Limits CAS# 137724-66-4: 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: Liquid Color: Not available. Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 115 - 117 deg C @ 11 mmHg Freezing/Melting Point: Not available. 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: C7H3ClFNS Molecular Weight: 187.62 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Stable under normal temperatures and pressures. Conditions to Avoid: Excess heat. Incompatibilities with Other Materials: Strong oxidizing agents, strong bases, acids, water, alcohols, amines. Hazardous Decomposition Products: Hydrogen chloride, hydrogen cyanide, sulfur dioxide, carbon monoxide, oxides of nitrogen, carbon dioxide, hydrogen fluoride gas, sulfuric acid, nitric acid. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 137724-66-4 unlisted. LD50/LC50: Not available. Carcinogenicity: 3-Chloro-4-fluorophenylisothiocyanate - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Other No information available. Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S.* Hazard Class: 6.1 UN Number: 2810 Packing Group: II IMO Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2810 Packing Group: II RID/ADR Not regulated as a hazardous material. Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: T Risk Phrases: R 23/24/25 Toxic by inhalation, in contact with skin and if swallowed. Safety Phrases: 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# 137724-66-4: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 137724-66-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 137724-66-4 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: 通常对水是稍微有危害的，若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): T,C
• 风险声明 (欧洲): R23/24/25
• 安全声明 (欧洲): S45-S36/37/39-S28A
• 危险品运输编码: 2810
• 包装等级: III
• 危险类别: 6.1
• 海关编码: 2930909090

合成路线

367-21-5 463-71-8 ~73% 137724-66-4

文献：Khatik, Gopal L.; Kaur, Jasmine; Kumar, Varun; Tikoo, Kulbhushan; Venugopalan; Nair, Vipin A. European Journal of Medicinal Chemistry, 2011 , vol. 46, # 8 p. 3291 - 3301

75-15-0 367-21-5 ~% 137724-66-4

文献：Collection of Czechoslovak Chemical Communications, , vol. 57, # 3 p. 656 - 659

367-21-5 ~% 137724-66-4

文献：Journal of Agricultural and Food Chemistry, , vol. 49, # 11 p. 5279 - 5284

上下游产品

上游产品  3
367-21-5 463-71-8 75-15-0
下游产品  6
84338-66-9 84338-99-8 84339-00-4 84339-08-2
84338-67-0 84339-10-6

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%