2-benzyl-4-chlorophenol

• ChemBase编号: 85648
• 分子式: C13H11ClO
• 平均质量: 218.67884
• 单一同位素质量: 218.04984265
• SMILES: Clc1cc(c(cc1)O)Cc1ccccc1
• Canonical SMILES: Clc1ccc(c(c1)Cc1ccccc1)O
• InChI: InChI=1S/C13H11ClO/c14-12-6-7-13(15)11(9-12)8-10-4-2-1-3-5-10/h1-7,9,15H,8H2
• InChIKey: NCKMMSIFQUPKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-4-chlorophenol
• IUPAC传统名: chlorophene
• 别名: 氯苄酚; 2-苄基-4-氯苯酚; 2-苯甲基-4-氯苯酚; 2-BENZYL-p-CHLOROPHENOL; Chlorophene; 2-Benzyl-4-chlorophenol; 4-Chloro-2-(phenylmethyl)phenol; 4-Chloro-α-phenyl-o-cresol; 2-Benzyl-4-chlorophenol; 2-Hydroxy-5-chlorodiphenylmethane; 4-Chloro-2-benzylphenol; 5-Chloro-2-hydroxydiphenylmethane; Bio-Clave; Clorofene; Clorophene; Ketolin H; NSC 59989; Neosabenyl; Nipacide BCP; Nipacide BCP 50; Preventol BP; Santophen; Santophen 1; Septiphene; Septol; o-Benzyl-p-chlorophenol; p-Chloro-o-benzylphenol; Chlorophene; 2-benzyl-4-chlorophenol

登记号

• CAS号: 120-32-1
• EC号: 204-385-8
• MDL号: MFCD00020140
• Beilstein号: 1959194
• 默克索引号: 142407
• PubChem SID: 162072764; 24879046
• PubChem CID: 8425

理论计算性质

• Acid pKa: 9.055033
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.365399
• LogD (pH = 7.4): 4.3560705
• Log P: 4.365519
• 摩尔折射率: 62.5809 cm^3
• 极化性: 24.147131 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: Orange Solid
• 熔点: 45-51°C; 46-49 °C(lit.); 47-50°C
• 沸点: 160-162 °C(lit.); 160-162°C/5mm
• 闪点: 185°C(365°F)
• 密度: 1.188 g/mL at 25 °C(lit.); 1.190

安全信息

• 保存条件: Refrigerator
• RTECS编号: GO7175000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077; UN3077
• 德国WGK号: 3
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 22-37/38-41-50/53; R:22
• 安全公开号: 26-36/37/39-57; 26-39-60-61; S:36/37/39
• TSCA收录: 是
• GHS危险品标识: GHS05; GHS06; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H315-H335-H318-H400-H410; H302-H315-H318-H335-H410
• GHS警示性声明: P261-P273-P280-P305 + P351 + P338-P501; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

产品相关信息

• 纯度: 95%; 96%
• 线性分子式: C6H5CH2C6H3(Cl)OH

详细说明

MP Biomedicals - 05201241

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 548618

包装
25 g in glass bottle

Toronto Research Chemicals - C375000

Chlorophene is a pharmaceutical and personal care product used in household, hospital and veterinary disinfectant preparations.

参考文献

• Zhang, H., et al.: Environ. Sci. Technol., 42, 5548 (2008)
• Feitosa-Felizzola, J., et al.: Environ. Poll., 157, 1317 (2008)
• Hennebel, T., et al.: Water Res., 44, 1458 (2008)
• Pinto, M., et al.: Microchem. J., 96, 225 (2008)