4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol

• ChemBase编号: 79705
• 分子式: C13H10Cl2O2
• 平均质量: 269.1233
• 单一同位素质量: 268.00578492
• SMILES: Clc1cc(c(cc1)O)Cc1cc(ccc1O)Cl
• Canonical SMILES: Oc1ccc(cc1Cc1cc(Cl)ccc1O)Cl
• InChI: InChI=1S/C13H10Cl2O2/c14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17/h1-4,6-7,16-17H,5H2
• InChIKey: MDNWOSOZYLHTCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol
• IUPAC传统名: trivex
• 别名: 二氯芬; 双(5-氯-2-羟苯基)甲烷; 双氯酚; 双氯酚; 2,2'-亚甲基双(4-氯苯酚); Dichlorophene; Dichlorophene; Dichlorophen; Bis(5-chloro-2-hydroxyphenyl)methane; 4-Chloro-2-(5-chloro-2-hydroxybenzyl)phenol; Bis(5-chloro-2-hydroxyphenyl)methane; 5,5'-Dichloro-2,2'-dihydroxydiphenylmethane; Dichlorophene; Teniotol; Vermithana; Dichlorophen; 2,2'-Methylenebis[4-chlorophenol; 2,2'-Dihydroxy-5,5'-dichlorodiphenylmethane; 2,2'-Methylenebis[4-chlorophenol]; 4,4'-Dichloro-2,2'-methylenediphenol; 5,5'-Dichloro-2,2'-dihydroxydiphenylmethane; Anthiphen; Antifen; Bis(2-hydroxy-5-chlorophenyl)methane; Bis(chlorohydroxyphenyl)methane; Cordocel; DDDM; DDM; Dicestal; Dichlorofen; Dichlorophen B; Dichlorophene 10; Dichlorphen; Diclorofen; Didroxan; Didroxane; Difentan; Diphentane 70; Diphenthane 70; Embephen; Fungicide GM; 2,2'-Methylenebis(4-chlorophenol); Dichlorophen

登记号

• CAS号: 97-23-4
• EC号: 202-567-1
• MDL号: MFCD00002322
• Beilstein号: 1884514
• 默克索引号: 143071
• PubChem SID: 24899246; 24863270; 24862123; 24848095; 162044468
• PubChem CID: 3037
• ATC码: QP52AG01
• CHEMBL: 33845
• Chemspider ID: 2929
• KEGG ID: C14292
• 维基百科标题: Dichlorophene

理论计算性质

• Acid pKa: 7.210646
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.6576724
• LogD (pH = 7.4): 4.2583914
• Log P: 4.6659985
• 摩尔折射率: 69.3666 cm^3
• 极化性: 26.635624 Å^3
• 极化表面积: 40.46 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: 0.003 g/100 mL in water; 53 g/100 mL in ethanol, 80 g/100 mL in acetone; DMSO; Methanol
• 外观: Off-White to Pale Beige Solid
• 熔点: 168-171°C; 168-172 °C(lit.); 172-176°C; 174-176°C; 177.5°C

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Harmful
• RTECS编号: SM0175000
• 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: 22-36-50/53
• 安全公开号: 26-60-61
• TSCA收录: 是
• GHS危险品标识: GHS06; GHS07; GHS09
• GHS警示词: Warning
• 半数致死量: 1000 mg/kg (mouse, oral)
• GHS危险声明: H301-H319-H400-H410; H302-H319-H400
• GHS警示性声明: P273-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P321-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: 90%; 95%
• 级别: analytical standard; PESTANAL®, analytical standard; technical grade
• 包装: ampule of 1000 mg
• 线性分子式: CH2[C6H3(Cl)OH]2

详细说明

Sigma Aldrich - 133221

包装
50 g in poly bottle

Sigma Aldrich - 35992

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - D435970

Dichlorophene is an anthelmintic (Cestodes). Dichlorophene is used as agricultural fungicide; antimicrobial; germicide in soaps, shampoos.

参考文献

• Gaines, T.B., et al.: Fundam. Appl. Toxicol., 7, 299 (1986)
• Sohoni, P., et al.: J. Endocrinol., 158, 327 (1986)
• Hotchkiss, A., et al.: Toxicol. Sci., 105, 235 (1986)
• Thomas, K., et al.: Environ. Sci. Technol., 43, 8066 (1986)