1-(chloromethyl)-4-methylbenzene

• ChemBase编号: 78353
• 分子式: C8H9Cl
• 平均质量: 140.61006
• 单一同位素质量: 140.03927797
• SMILES: ClCc1ccc(cc1)C
• Canonical SMILES: ClCc1ccc(cc1)C
• InChI: InChI=1S/C8H9Cl/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
• InChIKey: DMHZDOTYAVHSEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(chloromethyl)-4-methylbenzene
• IUPAC传统名: P-(chloromethyl)toluene
• 别名: 4-甲基苄氯; α-氯对二甲苯; 对二甲苯氯; 4-甲基氯化苄; 4-Methylbenzyl chloride; α-Chloro-p-xylene; 4-Methylbenzyl chloride; 1-(chloromethyl)-4-methylbenzene; alpha-Chloro-p-xylene; p-Xylyl chloride; 1-(Chloromethyl)-4-methylbenzene; 4-Methylbenzyl chloride 99%

登记号

• CAS号: 104-82-5
• EC号: 203-241-1
• MDL号: MFCD00000919
• Beilstein号: 507387
• 默克索引号: 1410091
• PubChem SID: 24892958; 162043122
• PubChem CID: 7722

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.0739093
• LogD (pH = 7.4): 3.0739093
• Log P: 3.0739093
• 摩尔折射率: 40.9661 cm^3
• 极化性: 15.746953 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

• 熔点: 4 °C(lit.); 4-6°C; 4-6°C
• 沸点: 199-201°C; 199-201°C; 200 °C(lit.)
• 闪点: 167 °F; 75 °C; 75°C; 75°C(167°F)
• 密度: 1.06; 1.062 g/mL at 25 °C(lit.); 1.064
• 折射率: 1.5330; n20/D 1.533(lit.)

安全信息

• 保存注意事项: Corrosive/Harmful/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold
• RTECS编号: ZE4030000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 联合国危险货物编号: 3265; UN3265
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3; II
• 危险公开号: 22-34
• 安全公开号: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H314; H314-H318-H302-H227
• GHS警示性声明: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: 98%
• 线性分子式: CH3C6H4CH2Cl

详细说明

Sigma Aldrich - C73400

包装
5, 100, 500 g in glass bottle

参考文献

• A general method for ɑ-elimination from alkyl halides with the hindered base obtained by lithiation of 2,2,6,6-Tetramethylpiperidine, A18712, to give carbenes, is illustrated by the formation of p-tolylcarbene and trapping by cyclopropane formation. For list of examples, see: Org. Synth. Coll., 6, 571 (1988):