23165-53-9

• 常用中文名：4-氯-2-甲基苯基异硫代异氰酸酯
• 常用英文名：4-chloro-2-methylphenyl isothiocyanate
• CAS号：23165-53-9
• 分子式：C₈H₆ClNS
• 分子量：183.65800
• 相关类别： 化学试剂 有机试剂 氰酸酯/异氰酸酯
• 发布时间：2018-07-13 06:40:15
• 更新时间：2024-01-31 16:35:30

• 
  

名称

• 中文名: 4-氯-2-甲基苯基异硫氰酸酯
• 英文名: 4-chloro-1-isothiocyanato-2-methylbenzene
• 中文别名: 4-氯-2-甲基苯基异硫代异氰酸酯
• 英文别名: Benzene,4-chloro-1-isothiocyanato-2-methyl; 3-chloro-6-isothiocyanatotoluene; 2-methyl-4-chlorophenyl isothiocyanate; 4-Chlor-2-methyl-phenylisothiocyanat; MFCD00041089; 4-Chloro-1-Isothiocyanato-2-Methyl-Benzene; 4-Chloro-2-methylphenyl isothiocyanate; 4-chloro-2-methylbenzenisothiocyanate; 4-Chlor-2-methyl-phenylsenfoel; EINECS 245-472-0

物化性质

• 密度: 1.18g/cm3
• 沸点: 88-90°C 0,4mm
• 熔点: 33-35°C
• 分子式: C₈H₆ClNS
• 分子量: 183.65800
• 闪点: 88-90°C/0.4mm
• 精确质量: 182.99100
• PSA: 44.45000
• LogP: 3.38270
• 蒸汽压: 0.00855mmHg at 25°C
• 折射率: 1.583
• 储存条件:

  干性的保护气体下处置，

  保持贮藏器密封

  放入紧密的贮藏器内，储存在阴凉，干燥的地方

• 稳定性:

  如果遵照规格使用和储存则不会分解

  避免接触氧化物，水分/潮湿，酒精，胺

• 分子结构:

  五、分子性质数据：

  1、 摩尔折射率：51.65

  2、 摩尔体积（cm³/mol）：154.5

  3、 等张比容(90.2K)：378.3

  4、 表面张力(dyne/cm)：35.9

  5、 极化率(10-24cm³)：20.47

• 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:2

  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:177

  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）：未确定

  5.沸点（ºC,常压）：未确定

  6.沸点（ºC,5.2kPa）：未确定

  7.折射率：未确定

  8.闪点（ºC）： 88-90

  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: 4-Chloro-2-methylphenyl isothiocyanate 97% Material Safety Data Sheet Synonym: CAS: 23165-53-9 Section 1 - Chemical Product MSDS Name:4-Chloro-2-methylphenyl isothiocyanate 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 23165-53-9 4-Chloro-2-methylphenyl isothiocyanate 97% 245-472-0 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.Moisture sensitive. 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: Treat symptomatically and supportively. 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 foam, 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. Section 7 - HANDLING and STORAGE Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Use only in a chemical fume hood. Storage: Keep refrigerated. (Store below 4C/39F.) Store in a tightly closed container. Store in a dry area. Store under nitrogen. 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# 23165-53-9: 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: colorless - pale yellow Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 88 - 90 deg C @0.4mmHg Freezing/Melting Point: 33 - 35 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: Specific Gravity/Density: Molecular Formula: C8H6ClNS Molecular Weight: 184 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials, exposure to moist air or water. Incompatibilities with Other Materials: Oxidizing agents, reducing agents, bases, amines. Hazardous Decomposition Products: Hydrogen chloride, chlorine, nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 23165-53-9 unlisted. LD50/LC50: Not available. Carcinogenicity: 4-Chloro-2-methylphenyl isothiocyanate - 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# 23165-53-9: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 23165-53-9 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 23165-53-9 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: 生态学数据: 对水是稍微危害的，若无政府许可，勿将材料排入周围环境。

安全

• 危害码 (欧洲): Xn:Harmful;
• 风险声明 (欧洲): R20/21/22;R36/37/38
• 安全声明 (欧洲): S23-S26-S36/37/39-S45
• 危险品运输编码: 2811
• 包装等级: III
• 危险类别: 8
• 海关编码: 2930909090

合成路线

463-71-8 3165-93-3 ~% 23165-53-9

文献：Bioorganic and Medicinal Chemistry Letters, , vol. 11, # 7 p. 915 - 918

463-71-8 95-69-2 ~% 23165-53-9

文献：Perfumery and Essential Oil Record, vol. 19, p. 173 Chem. Zentralbl., , vol. 99, # II p. 2007 Journal of the Chemical Society, , p. 3285,3299

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