113504-93-1

• 常用中文名：1,3-苯并二唑-5-基异硫氰酸酯
• 常用英文名：3,4-Methylenedioxyphenyl isothiocyanate
• CAS号：113504-93-1
• 分子式：C₈H₅NO₂S
• 分子量：179.19600
• 发布时间：2018-12-28 14:59:27
• 更新时间：2024-01-08 06:32:38
• 下载msds

名称

• 中文名: 1,3-苯并二唑-5-基异硫氰酸酯
• 英文名: 3,4-Methylenedioxyphenyl isothiocyanate
• 中文别名: 5-异硫代氰酰基-1,3-苯并二氧代
• 英文别名: MFCD00066321; 5-isothiocyanato-1,3-benzodioxole

物化性质

• 密度: 1.37 g/cm3
• 沸点: 311.2ºC at 760 mmHg
• 熔点: 57ºC
• 分子式: C₈H₅NO₂S
• 分子量: 179.19600
• 闪点: 142ºC
• 精确质量: 179.00400
• PSA: 62.91000
• LogP: 2.14960
• 蒸汽压: 0.00104mmHg at 25°C
• 折射率: 1.646
• 储存条件: Keep cold
• 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:1

  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:12

  8.表面电荷:0

  9.复杂度:215

  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

MSDS

Name: 1 3-Benzodioxol-5-yl isothiocyanate 97% Material Safety Data Sheet Synonym: 3,4-Methylenedioxyphenyl isothiocynaat CAS: 113504-93-1 Section 1 - Chemical Product MSDS Name:1 3-Benzodioxol-5-yl isothiocyanate 97% Material Safety Data Sheet Synonym:3,4-Methylenedioxyphenyl isothiocynaat Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 113504-93-1 1,3-Benzodioxol-5-yl 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. 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. 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# 113504-93-1: 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: tan Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. 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: C8H5NO2S Molecular Weight: 179 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials, exposure to moist air or water. Incompatibilities with Other Materials: Amines, strong oxidizing agents, alcohols. Hazardous Decomposition Products: Carbon monoxide, oxides of nitrogen, oxides of sulfur, carbon dioxide, acrid smoke and fumes. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 113504-93-1 unlisted. LD50/LC50: Not available. Carcinogenicity: 1,3-Benzodioxol-5-yl 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# 113504-93-1: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 113504-93-1 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 113504-93-1 is not listed on the TSCA inventory. It is for research and development use only. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): T: Toxic;Xi: Irritant;
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): 26-36/37/39
• 危险品运输编码: UN 2811
• 海关编码: 2932999099

合成路线

463-71-8 2620-45-3 ~% 113504-93-1

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

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海关

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%