104968-58-3

• 常用中文名：3,5-二甲氧基苯基异硫氰酸酯
• 常用英文名：3,5-dimethoxyphenyl isothiocyanate
• CAS号：104968-58-3
• 分子式：C₉H₉NO₂S
• 分子量：195.23800
• 相关类别： 化学试剂 有机试剂 氰酸酯/异氰酸酯
• 发布时间：2018-08-06 13:19:22
• 更新时间：2024-01-12 22:48:05
• 下载msds

名称

• 中文名: 3,5-二甲氧基苯基异硫氰酸酯
• 英文名: 1-isothiocyanato-3,5-dimethoxybenzene
• 中文别名: 3,5-二甲氧基异硫氰酸苯酯
• 英文别名: 1-isothiocyanato-3,5-dimethoxy-benzene; MFCD00041077; 3,5-Dimethoxyphenyl isothiocyanate; 3,5-Dimethoxy-phenylisothiocyanat; 3,5-dimethoxybenzenisothiocyanate; 3,5-dimethoxyisothiocyanate

物化性质

• 密度: 1.12g/cm3
• 沸点: 130 °C
• 熔点: 50 °C
• 分子式: C₉H₉NO₂S
• 分子量: 195.23800
• 闪点: 130-132°C/3mm
• 精确质量: 195.03500
• PSA: 62.91000
• LogP: 2.43810
• 蒸汽压: 0.000197mmHg at 25°C
• 折射率: 1.537
• 储存条件:

  密封储存，储存于阴凉、干燥的库房。远离氧化剂，水源，湿气。常用惰性气体保护。

• 稳定性:

  常温常压下稳定，避免与水分，酒精，胺，氧化剂接触。

• 分子结构:

  1、摩尔折射率：54.25

  2、摩尔体积（cm³/mol）：173.5

  3、等张比容（90.2K）：418.8

  4、表面张力（dyne/cm）：33.9

  5、介电常数：无可用的

  6、极化率（10^-24cm³）：21.51

  7、单一同位素质量：195.035399 Da

  8、标称质量：195 Da

  9、平均质量：195.2383 Da

• 计算化学:

  1.疏水参数计算参考值（XlogP）:3.3

  2.氢键供体数量:0

  3.氢键受体数量:4

  4.可旋转化学键数量:3

  5.互变异构体数量:无

  6.拓扑分子极性表面积62.9

  7.重原子数量:13

  8.表面电荷:0

  9.复杂度:192

  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：白色有刺激气味粉末

  2. 密度（g/mL,25℃）：未确定

  3. 相对蒸汽密度（g/mL,空气=1）：未确定

  4. 熔点（ºC）：50

  5. 沸点（ºC,常压）：未确定

  6. 沸点（ºC，3mmHg）：130-132

  7. 折射率(n20/D)：未确定

  8. 闪点（ºC）：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（mmHg,20ºC）：未确定

  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：可水解的

MSDS

Name: 3 5-Dimethoxyphenyl isothiocyanate 97% Material Safety Data Sheet Synonym: CAS: 104968-58-3 Section 1 - Chemical Product MSDS Name:3 5-Dimethoxyphenyl isothiocyanate 97% Material Safety Data Sheet Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 104968-58-3 3,5-Dimethoxyphenyl isothiocyanate 97% unlisted 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: 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: Store in a cool, dry place. Store in a tightly closed container. Store under an inert atmosphere. 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# 104968-58-3: 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: 130 - 132 deg C @3mmHg Freezing/Melting Point: 50 - 52 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: C9H9NO2S Molecular Weight: 195 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials, exposure to moist air or water. Incompatibilities with Other Materials: Bases, oxidizing agents, reducing agents, amines. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 104968-58-3 unlisted. LD50/LC50: Not available. Carcinogenicity: 3,5-Dimethoxyphenyl 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# 104968-58-3: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 104968-58-3 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 104968-58-3 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: 对水稍微危害，避免未稀释或大量的产品接触地下水、水道或污水系统。 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): S26-S27-S38
• 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

16147-07-2 ~% 104968-58-3

文献：Journal of the Chemical Society, , p. 3285,3299

463-71-8 10272-07-8 ~% 104968-58-3

文献：Journal of the Chemical Society, , p. 3285,3299

上下游产品

上游产品  3
16147-07-2 463-71-8 10272-07-8
下游产品  0

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%