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| 中文名 | 3,4-(亚甲二氧基)苯甲基硫代异氰酸酯 |
|---|---|
| 英文名 | 3,4-(Methylenedioxy)Benzyl Isothiocyanate |
| 中文别名 |
1,3-苯并二氧醇-5-基甲基异硫氰酸酯
3,4-(亚甲基二氧基)异硫氰酸苄 |
| 英文别名 |
5-(isothiocyanatomethyl)-1,3-benzodioxole
MFCD00041217 |
| 密度 | 1.32 |
|---|---|
| 沸点 | 139-140ºC (1 torr) |
| 分子式 | C9H7NO2S |
| 分子量 | 193.22200 |
| 闪点 | 147.6ºC |
| 精确质量 | 193.02000 |
| PSA | 62.91000 |
| LogP | 2.01810 |
| 折射率 | 1.615 |
| 储存条件 | 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：52.08 2、 摩尔体积（m3/mol）：146.7 3、 等张比容（90.2K）：379.1 4、 表面张力（dyne/cm）：44.5 5、 极化率（10 -24cm 3）：20.64 |
| 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:4 4.可旋转化学键数量:2 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:228 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：黄色液体 2. 密度：1.320 3. 相对蒸汽密度（g/mL,空气=1）：不确定 4. 熔点（ºC）：不确定 5. 沸点（ºC,常压）：不确定 6. 沸点（ºC,1mmHg）：139-140 7. 折射率：不确定 8. 闪点（ºC）：不确定 9. 比旋光度（º）：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 |
Synonym: Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
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. 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 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: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes. Storage: Keep refrigerated. (Store below 4C/39F.) Store in a tightly closed container. Store in a dry area. 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# 4430-47-1: 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: Liquid Color: Not available. Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 139 - 140 deg C @1mmHg 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: 1.32 Molecular Formula: C9H7NO2S Molecular Weight: 193.22 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials. Incompatibilities with Other Materials: Strong oxidizing agents, moisture. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide. Hazardous Polymerization: Not available. Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 4430-47-1 unlisted. LD50/LC50: Not available. Carcinogenicity: 1,3-Benzodioxol-5-ylmethyl isothiocyanate, 95%+ - 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 LIQUID, ORGANIC, N.O.S.* Hazard Class: 6.1 UN Number: 2810 Packing Group: III IMO Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2810 Packing Group: III RID/ADR Shipping Name: TOXIC LIQUID, ORGANIC, N.O.S. Hazard Class: 6.1 UN Number: 2810 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# 4430-47-1: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 4430-47-1 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 4430-47-1 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A |
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毒理学数据: 主要的刺激性影响 在皮肤上面：在皮肤和粘膜上造成腐蚀性影响 在眼睛上面：强烈腐蚀性影响 过敏作用：没有已知的敏化影响 生态学数据: 通常对水是不危害的，若无政府许可，勿将材料排入周围环境
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| 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-S36/37/39 |
| 危险品运输编码 | UN 2810 |
| 包装等级 | II |
| 危险类别 | 6.1 |
| 海关编码 | 2932999099 |
|
~65%
4430-47-1 |
| 文献：Jamir, Latonglila; Alimenla; Kumar, Anil; Sinha, Dipak; Sinha, Upasana B. Synthetic Communications, 2011 , vol. 41, # 1 p. 147 - 155 |
|
~66%
4430-47-1 |
| 文献：Cao, Sheng-Li; Xu, Hong; Wang, Yao; Liao, Ji; Zhang, Jing-Jing; Li, Zhong-Feng; Guo, Yan-Wen; Li, Xiao-Rong; Cui, Xue-Mei; Xu, Xingzhi Medicinal Chemistry, 2012 , vol. 8, # 2 p. 163 - 173 |
|
~%
4430-47-1 |
| 文献：Jamir, Latonglila; Alimenla; Kumar, Anil; Sinha, Dipak; Sinha, Upasana B. Synthetic Communications, 2011 , vol. 41, # 1 p. 147 - 155 |
| 海关编码 | 2932999099 |
|---|---|
| 中文概述 | 2932999099. 其他仅含氧杂原子的杂环化合物. 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:20.0% |
| 申报要素 | 品名, 成分含量, 用途 |
| Summary | 2932999099. other heterocyclic compounds with oxygen hetero-atom(s) only. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0% |
