2,4-dichloro-1-(chloromethyl)benzene

• ChemBase编号: 76520
• 分子式: C7H5Cl3
• 平均质量: 195.4736
• 单一同位素质量: 193.9456832
• SMILES: ClCc1c(cc(cc1)Cl)Cl
• Canonical SMILES: ClCc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2
• InChIKey: IRSVDHPYXFLLDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-1-(chloromethyl)benzene
• IUPAC传统名: 2,4-dichlorobenzylchloride
• 别名: 2,4-二氯苄基氯; α,2,4-三氯甲苯; 2,4-二氯氯苄; 2,4-Dichloro-1-(chloromethyl)benzene; α,2,4-Trichloro-toluene; 1-Chloromethyl-2,4-dichlorobenzene; 2,4,α-Trichlorotoluene; NSC 406892; α,2,4-Trichlorotoluene; 2,4-Dichlorobenzyl chloride; 2,4-dichloro-1-(chloromethyl)benzene; 1-(Chloromethyl)-2,4-dichlorobenzene; alpha,2,4-Trichlorotoluene; 2,4-Dichlorobenzyl chloride

登记号

• CAS号: 94-99-5
• EC号: 202-381-0
• MDL号: MFCD00000895
• Beilstein号: 387220
• PubChem SID: 24862797; 24861834; 162041424; 24848400
• PubChem CID: 7212

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.7685773
• LogD (pH = 7.4): 3.7685773
• Log P: 3.7685773
• 摩尔折射率: 45.5345 cm^3
• 极化性: 17.790812 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: Chloroform; Ethyl Acetate
• 外观: Clear Colourless Liquid
• 熔点: -2.6 °C(lit.); -2.6°C; -3°C
• 沸点: 248 °C(lit.); 248°C; 248°C
• 闪点: 113 °C; 113°C; 190°C(374°F); 235.4 °F
• 密度: 1.407; 1.407 g/mL at 25 °C(lit.); 1.408
• 折射率: 1.5760; n20/D 1.576; n20/D 1.576(lit.)

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Corrosive/Harmful/Irritant/Lachrymatory/Moisture Sensitive/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 环境危害性(Nature polluting) (N); X
• 联合国危险货物编号: 3265; UN3265
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 22-34-50/53; 34-37
• 安全公开号: 26-36/37/39-45; 26-36/37/39-45-61
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318-H400-H410-H302
• GHS警示性声明: P280-P273-P305+P351+P338-P309-P310; P280-P305 + P351 + P338-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 2

产品相关信息

• 纯度: ≥98.0% (GC); 98%; 99%
• 级别: analytical standard, for environmental analysis; purum
• 线性分子式: Cl2C6H3CH2Cl

详细说明

Sigma Aldrich - 139254

包装
100 mL in glass bottle

Toronto Research Chemicals - D432320

Reagent used in the addition of dichlorobenzene.

参考文献

• Marchand, P., et al.: Bioorg. Med. Chem., 17, 6715 (2009)
• Singh, J., et al.: J. Med. Chem., 53, 18 (2009)