20850-43-5

• 常用中文名：5-氯甲基-1,3-苯并二氧杂环戊烯
• 常用英文名：5-(Chloromethyl)-1,3-benzodioxole
• CAS号：20850-43-5
• 分子式：C₈H₇ClO₂
• 分子量：170.593
• 相关类别： 有机原料 烃类化合物及其衍生物 芳香烃
• 发布时间：2018-03-22 08:00:00
• 更新时间：2024-01-03 17:12:48
• 【用途一】
  小檗碱盐酸盐（盐酸黄连素）的中间体。

名称

• 中文名: 胡椒基氯
• 英文名: 3,4-Methylenedioxybenzyl chloride
• 中文别名: 5-氯甲基-1,3-苯并二氧杂环戊烯; 3,4-亚甲基二氧苄氯
• 英文别名: 1,3-Benzodioxole, 5- (chloromethyl)-; 1,3-Benzodioxole, 5-(chloromethyl)-; 3,4-(Methylenedioxy)benzyl chloride; Toluene, α-chloro-3,4-(methylenedioxy)-; 4-Chloromethyl-1,2-methylenedioxybenzene; 5-(Chloromethyl)-1,3-benzodioxole; MFCD00044328; EINECS 244-081-2

物化性质

• 密度: 1.3±0.1 g/cm3
• 沸点: 257.4±9.0 °C at 760 mmHg
• 熔点: 20.5ºC
• 分子式: C₈H₇ClO₂
• 分子量: 170.593
• 闪点: 115.9±13.9 °C
• 精确质量: 170.013458
• PSA: 18.46000
• LogP: 2.35
• 外观性状: 无色液体
• 蒸汽压: 0.0±0.5 mmHg at 25°C
• 折射率: 1.571
• 储存条件: 2-8°C，惰性气体
• 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:18.5

  7.重原子数量:11

  8.表面电荷:0

  9.复杂度:140

  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: 5-(Chloromethyl)-1 3-benzodioxole 90+% Material Safety Data Sheet Synonym: 1,3-Benzodioxole, 5-(chloromethyl)- CAS: 20850-43-5 Section 1 - Chemical Product MSDS Name:5-(Chloromethyl)-1 3-benzodioxole 90+% Material Safety Data Sheet Synonym:1,3-Benzodioxole, 5-(chloromethyl)- Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS CAS# Chemical Name content EINECS# 20850-43-5 5-(Chloromethyl)-1,3-benzodioxole 90+% 244-081-2 Hazard Symbols: C Risk Phrases: 34 Section 3 - HAZARDS IDENTIFICATION EMERGENCY OVERVIEW Causes burns. Potential Health Effects Eye: Causes eye burns. Skin: Causes skin burns. Ingestion: Causes gastrointestinal tract burns. Inhalation: Causes chemical burns to the respiratory tract. Chronic: Chronic exposure may cause effects similar to those of acute exposure. Section 4 - FIRST AID MEASURES Eyes: Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately. Do NOT allow victim to rub eyes or keep eyes closed. Skin: Get medical aid immediately. Immediately flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Ingestion: If swallowed, do NOT induce vomiting. Get medical aid immediately. If victim is fully conscious, give a cupful of water. Never give anything by mouth to an unconscious person. Inhalation: Get medical aid immediately. Remove from exposure and move to fresh air immediately. If breathing is difficult, give oxygen. Do NOT use mouth-to-mouth resuscitation. If breathing has ceased apply artificial respiration using oxygen and a suitable mechanical device such as a bag and a mask. 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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion. Vapors may be heavier than air. They can spread along the ground and collect in low or confined areas. Runoff from fire control or dilution water may cause pollution. 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: Absorb spill with inert material (e.g. vermiculite, sand or earth), then place in suitable container. Avoid runoff into storm sewers and ditches which lead to waterways. Clean up spills immediately, observing precautions in the Protective Equipment section. Provide ventilation. Section 7 - HANDLING and STORAGE Handling: Do not breathe dust, vapor, mist, or gas. Do not get in eyes, on skin, or on clothing. Keep container tightly closed. Do not ingest or inhale. Use only in a chemical fume hood. Discard contaminated shoes. Storage: Store in a cool, dry place. Store in a tightly closed container. Corrosives area. 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# 20850-43-5: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. 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: colorless Odor: Not available. pH: Not available. Vapor Pressure: Not available. Viscosity: Not available. Boiling Point: 67 - 68 deg C @0.05mmHg 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: C8H7ClO2 Molecular Weight: 170.59 Section 10 - STABILITY AND REACTIVITY Chemical Stability: Not currently available. Conditions to Avoid: None reported. Incompatibilities with Other Materials: Strong oxidizing agents. Hazardous Decomposition Products: Hydrogen chloride, chlorine, carbon monoxide, carbon dioxide. Hazardous Polymerization: Has not been reported Section 11 - TOXICOLOGICAL INFORMATION RTECS#: CAS# 20850-43-5 unlisted. LD50/LC50: Not available. Carcinogenicity: 5-(Chloromethyl)-1,3-benzodioxole - Not listed by ACGIH, IARC, or NTP. Section 12 - ECOLOGICAL INFORMATION Ecotoxicity: Fish: Pseudomonas putida: Section 13 - DISPOSAL CONSIDERATIONS Dispose of in a manner consistent with federal, state, and local regulations. Section 14 - TRANSPORT INFORMATION IATA Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S.* Hazard Class: 8 UN Number: 3265 Packing Group: III IMO Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S. Hazard Class: 8 UN Number: 3265 Packing Group: III RID/ADR Shipping Name: CORROSIVE LIQUID, ACIDIC, ORGANIC, N.O.S. Hazard Class: 8 UN Number: 3265 Packing group: III Section 15 - REGULATORY INFORMATION European/International Regulations European Labeling in Accordance with EC Directives Hazard Symbols: C Risk Phrases: R 34 Causes burns. 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. S 45 In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible). WGK (Water Danger/Protection) CAS# 20850-43-5: No information available. Canada CAS# 20850-43-5 is listed on Canada's NDSL List. CAS# 20850-43-5 is not listed on Canada's Ingredient Disclosure List. US FEDERAL TSCA CAS# 20850-43-5 is listed on the TSCA inventory. SECTION 16 - ADDITIONAL INFORMATION N/A

安全

• 危害码 (欧洲): Xi: Irritant;
• 风险声明 (欧洲): R36/37/38
• 安全声明 (欧洲): S26-S36/37/39-S45
• 海关编码: 2932999099

合成路线

495-76-1 ~99% 20850-43-5

文献：KOREA RESEARCH INSTITUTE OF CHEMICAL TECHNOLOGY; JEIL PHARM. CO., LTD.; KOREA RESEARCH INSTITUTE OF BIOSCIENCE AND BIOTECHNOLOGY; CJ CORP. Patent: WO2005/100303 A1, 2005 ; Location in patent: Page/Page column 42 ; WO 2005/100303 A1

274-09-9 50-00-0 ~50% 20850-43-5

文献：ENDURA S.P.A. Patent: WO2005/42512 A1, 2005 ; Location in patent: Page/Page column 8 ;

326-61-4 ~% 20850-43-5 495-76-1

文献：WO2005/42512 A1, ; Page/Page column 8-9 ;

120-57-0 ~% 20850-43-5

文献：Chemische Berichte, , vol. 38, p. 1741

120-80-9 ~% 20850-43-5

文献：Zhurnal Obshchei Khimii, , vol. 8, p. 975,978 Chem. Zentralbl., , vol. 110, # I p. 2178

274-09-9 ~% 20850-43-5 4971-68-0

文献：Zhurnal Obshchei Khimii, , vol. 8, p. 975,978 Chem. Zentralbl., , vol. 110, # I p. 2178

7647-01-0 495-76-1 71-43-2 ~% 20850-43-5

文献：Chemische Berichte, , vol. 38, p. 1741

7647-01-0 495-76-1 ~% 20850-43-5 857193-70-5

文献：Bulletin de la Societe Chimique de France, , vol. <5> 2, p. 291,294

7647-01-0 274-09-9 50-00-0 5435-44-9 ~% 详细

文献：Zhurnal Obshchei Khimii, , vol. 8, p. 975,978 Chem. Zentralbl., , vol. 110, # I p. 2178

上下游产品

上游产品  9
495-76-1 274-09-9 50-00-0 326-61-4
120-57-0 120-80-9 7647-01-0 71-43-2
5435-44-9
下游产品  10
32231-06-4 495-76-1 326-61-4 40918-96-5
94-62-2 120-57-0 63860-90-2 15862-98-3
15777-86-3 103844-15-1

制备

【方法一】
用邻苯二酚与二氯甲烷在碱性条件下环合，生成胡椒环，然后与三聚甲醛、盐酸反应，氯甲基化后制得该品。

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%