141492-50-4

• 常用中文名：2,3-二氢-1,4-苯并二氧-6-基异硫氰酸酯
• 常用英文名：2,3-DIHYDRO-1,4-BENZODIOXIN-6-YL ISOTHIOCYANATE
• CAS号：141492-50-4
• 分子式：C₉H₇NO₂S
• 分子量：193.22200
• 相关类别： 化学试剂 有机试剂 氰酸酯/异氰酸酯
• 发布时间：2018-12-29 16:31:06
• 更新时间：2024-01-08 20:22:12

名称

• 中文名: 2,3-二氢-1,4-苯并二氧-6-基异硫氰酸酯
• 英文名: 6-isothiocyanato-2,3-dihydro-1,4-benzodioxine
• 中文别名: 2,3-二氢-1,4-苯并二噁英-6-异硫氰酸
• 英文别名: 6-isothiocyanato-2,3-dihydrobenzo[1,4]dioxine; 3,4-ethylenedioxyphenylisothiocyanate; 1,4-Benzodioxin,2,3-dihydro-6-isothiocyanato; 6-isocyanato-2,3-dihydrobenzo[1,4]dioxine; 2,3-dihydro-6-isothiocyanato-benzo[b][1,4]dioxine; 2,3-dihydro-6-isothiocyanato-1,4-benzodioxin; 2,3-DIAMINO-5-BROMO-6-PICOLINE; 6-isothiocyanato-2,3-dihydrobenzo[b][1,4]dioxine; 1,4-benzodioxin-6-yl isothiocyanate; 2,3-Dihydro-1,4-benzodioxin-6-yl isothiocyanate

物化性质

• 密度: 1.31g/cm3
• 沸点: 329.2ºC at 760mmHg
• 熔点: 62-64ºC
• 分子式: C₉H₇NO₂S
• 分子量: 193.22200
• 闪点: 152.9ºC
• 精确质量: 193.02000
• PSA: 62.91000
• LogP: 2.19210
• 蒸汽压: 0.000345mmHg at 25°C
• 折射率: 1.627
• 储存条件: 室温
• 分子结构:

  1、 摩尔折射率：52.08

  2、 摩尔体积（cm³/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（10-24cm3）：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: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: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

MSDS

Name: 2 3-Dihydro-1 4-benzodioxin-6-yl isothiocyanate 97% Material Safety Data Sheet Synonym: 3,4-(Ethylenedioxy)phenyl isothiocyanat CAS: 141492-50-4 Section 1 - Chemical Product MSDS Name:2 3-Dihydro-1 4-benzodioxin-6-yl isothiocyanate 97% Material Safety Data Sheet Synonym:3,4-(Ethylenedioxy)phenyl isothiocyanat Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 141492-50-4 2,3-Dihydro-1,4-benzodioxin-6-yl isoth 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 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# 141492-50-4: 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: Solid Color: tan Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: Not available. Freezing/Melting Point: 62 - 64 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: C9H7NO2S Molecular Weight: 193 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not available. Conditions to Avoid: Incompatible materials, exposure to moist air or water. Incompatibilities with Other Materials: Strong oxidizing agents, acids, bases. Hazardous Decomposition Products: Nitrogen oxides, carbon monoxide, oxides of sulfur, carbon dioxide, acrid smoke and fumes. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 141492-50-4 unlisted. LD50/LC50: Not available. Carcinogenicity: 2,3-Dihydro-1,4-benzodioxin-6-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 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# 141492-50-4: No information available. Canada None of the chemicals in this product are listed on the DSL/NDSL list. CAS# 141492-50-4 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 141492-50-4 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): Xi
• 风险声明 (欧洲): R20/21/22
• 安全声明 (欧洲): 26-36/37/39-45
• 危险品运输编码: UN 2923
• 海关编码: 2932999099

合成路线

176212-45-6 ~92% 141492-50-4

文献：Besson, Thierry; Guillard, Jerome; Rees, Charles W.; Thiery, Valerie Journal of the Chemical Society - Perkin Transactions 1, 1998 , # 5 p. 889 - 892

463-71-8 22013-33-8 ~% 141492-50-4

文献：US5246935 A1, ; US 5246935 A

137-26-8 22013-33-8 ~49% 141492-50-4

文献：Minegishi, Hidemitsu; Fukashiro, Shinji; Ban, Hyun Seung; Nakamura, Hiroyuki ACS Medicinal Chemistry Letters, 2013 , vol. 4, # 2 p. 297 - 301

75-15-0 22013-33-8 ~% 141492-50-4

文献：Revue Roumaine de Chimie, , vol. 48, # 4 p. 297 - 300

22013-33-8 ~% 141492-50-4

文献：Journal of the Chemical Society - Perkin Transactions 1, , # 5 p. 889 - 892

上下游产品

上游产品  4
463-71-8 22013-33-8 137-26-8 75-15-0
下游产品  1
830334-40-2

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%