3-chloroprop-1-ene

• ChemBase编号: 88004
• 分子式: C3H5Cl
• 平均质量: 76.5248
• 单一同位素质量: 76.00797784
• SMILES: ClCC=C
• Canonical SMILES: ClCC=C
• InChI: InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2
• InChIKey: OSDWBNJEKMUWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloroprop-1-ene
• IUPAC传统名: allyl chloride
• 别名: 3-氯-1-丙烯; 氯丙烯; 烯丙基氯; 烯丙基氯; 3-氯-1-丙烯; 3-Chloro-1-propene; Chlorallylene; Allyl chloride; Allyl chloride; Allyl chloride; 3-Chloro-1-propene

登记号

• CAS号: 107-05-1
• EC号: 203-457-6
• MDL号: MFCD00000984
• Beilstein号: 635704
• 默克索引号: 14289
• PubChem SID: 24890483; 162075044; 24854161; 24867856; 24871752
• PubChem CID: 7850
• CHEMBL: 451126
• 维基百科标题: Allyl_chloride

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.5672646
• LogD (pH = 7.4): 1.5672646
• Log P: 1.5672646
• 摩尔折射率: 20.475 cm^3
• 极化性: 7.8345256 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.36 g/100 mL (20 °C) in water; Water
• 熔点: -130 °C(lit.); -135°C; -135°C
• 沸点: 44-46 °C(lit.); 44-46°C; 44-46°C; 45°C
• 闪点: −32 °C; -25.6 °F; -28°C; -28°C(-18°F); -32 °C
• 自燃点: 390 °C
• 密度: 0.939; 0.939 g/mL at 25 °C(lit.); 0.94 g/mL
• 折射率: 1.4160; n20/D 1.414(lit.)
• 蒸汽压: 20.58 psi ( 55 °C); 5.71 psi ( 20 °C)
• 蒸汽密度: 2.6 (vs air)

安全信息

• 保存注意事项: Highly Flammable/Harmful/Irritant/Mutagenic/Carcinogenic/Lachrymatory/Keep Cold
• RTECS编号: UC7350000
• 欧盟危险性物质标志: Carc3; 易燃性(Flammable) (F); Muta3; 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1100; UN1100
• 德国WGK号: 2
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 1; I
• 危险公开号: 11-20/21/22-36/37/38-40-48/20-50-68; 11-20/21/22-36/37/38-40-48/20-68-50; R11 R20/21/22 R36/37/38 R40 R40 R48/20 R68 R50
• 安全公开号: 16-25-26-36/37-46-61; 2-16-25-26-36/37-46-61; S2 S16 S25 S26 S36/37 S46 S61
• TSCA收录: 是
• 欧盟危险品索引: 602-029-00-X
• GHS危险品标识: GHS02; GHS07; GHS08; GHS09
• GHS警示词: Danger
• NFPA704:
  

  3

  3

  1
• 爆炸极限: 11.2 %; 2.9–11.2%
• GHS危险声明: H225-H302-H312-H315-H319-H332-H335-H341-H351-H373-H400; H225-H341-H351-H373-H400-H302-H312-H332-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P273-P280-P305 + P351 + P338; P210-P261-P273-P281-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1100 3/PG 1
• 保存温度: 2-8°C

产品相关信息

• 纯度: 98%; 98%, stab. with propylene oxide; 98.0% (returnable containers); 99%
• 级别: analytical standard; reagent grade; ReagentPlus®
• 包装: ampule of 1000 mg
• 线性分子式: CH2=CHCH2Cl

详细说明

Sigma Aldrich - 236306

包装
5, 100 mL in glass bottle
法律信息
ReagentPlus 注册商标 Sigma-Aldrich Co. LLC

Sigma Aldrich - 481378

包装
180, 410, 820 lb in Kilo-Lab™
View returnable container options.

Sigma Aldrich - A30702

包装
1, 2, 2.5, 4 L in glass bottle
500 mL in glass bottle

参考文献

• Lithiation with LDA in THF at -78^o generatesɑ-chloroallyllithium which can be ɑ-alkylated with primary bromides in high yield. Displacement of the resulting allylic chloride with a dialkyl cuprate to give, stereoselectively, an (E)-alkene, has been used in a pheromone synthesis: J. Org. Chem., 45, 1504 (1981).
• Treatment with sodium bis(trimethylsilyl)amide gives the strained, highly reactive alkene cyclopropene. For details and Diels-Alder reactions, see: J. Org. Chem., 61, 6462 (1996).