5-chloro-2-(2,4-dichlorophenoxy)phenol

• ChemBase编号: 6212
• 分子式: C12H7Cl3O2
• 平均质量: 289.54178
• 单一同位素质量: 287.9511625
• SMILES: c1c(ccc(c1O)Oc1c(cc(cc1)Cl)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)O)Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
• InChIKey: XEFQLINVKFYRCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-(2,4-dichlorophenoxy)phenol
• IUPAC传统名: triclosan
• 别名: 5-氯-2-(2,4-二氯苯氧基)苯酚; TRICLOSAN; 5-Chloro-2-(2,4-dichlorophenoxy)phenol; 5-Chloro-2-(2,4-dichlorophenoxy)phenol; Triclosan; Irgasan; 5-Chloro-2-(2,4-dichlorophenoxy)phenol; 2,4,4'-trichloro-2'-hydroxydiphenyl ether; 5-chloro-(2,4-dichlorophenoxy)phenor; trichloro-2'-hydroxydiphenyl ether; CH-3565, Lexol 300, Irgasan DP 300

登记号

• CAS号: 3380-34-5
• EC号: 222-182-2
• MDL号: MFCD00800992
• Beilstein号: 2057142
• 默克索引号: 149657
• PubChem SID: 24874395; 99445075; 24886448; 160969637
• PubChem CID: 5564
• CHEBI ID: 164200
• ATC码: D09AA06; D08AE04
• CHEMBL: 849
• Chemspider ID: 5363
• DrugBank ID: DB08604
• KEGG ID: D06226
• 美国药典/FDA物质标识码: 4NM5039Y5X
• 维基百科标题: Triclosan

理论计算性质

JChem

• Acid pKa: 7.6806374
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.979267
• LogD (pH = 7.4): 4.800789
• Log P: 4.982102
• 摩尔折射率: 68.6941 cm^3
• 极化性: 26.955938 Å^3
• 极化表面积: 29.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 5.53
• LOG S: -4.68
• 溶解度: 6.05e-03 g/l

分子性质

理化性质

• 外观: white powdered solid
• 熔点: 55-57 °C; 56-58 °C; 56-59°C; 56-60 °C(lit.)
• 沸点: 120°C
• 闪点: 162.2°C
• 密度: 1.49g/cm3

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: KO1100000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 刺激性(Irritant) (Xi)
• 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: 36/38-50/53
• 安全公开号: 26-39-46-60-61
• TSCA收录: false; 是
• GHS危险品标识: GHS07; GHS09
• GHS警示词: Warning
• GHS危险声明: H315-H319-H410; H400-H410-H315-H319
• GHS警示性声明: P273-P305 + P351 + P338-P501; P280-P305+P351+P338-P302+P352-P321-P362-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: ≥97.0% (HPLC); 95+%; 97%; 98%; 99%
• 适用性: suitable for 1694 per US EPA
• 燃烧残渣: ≤0.1%
• 线性分子式: ClC6H3(OC6H3Cl2)OH
• Empirical Formula (Hill Notation): C12H7Cl3O2

详细说明

DrugBank - DB08604

Drug information: experimental

Sigma Aldrich - 72779

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Application
A component of cefsulodin-irgasan-novobiocin selection medium for Yersinia, a human pathogen that may contaminate animal-source food products. Because of its low antigenicity, irgasan is also a component of many antibacterial consumer products.
Biochem/physiol Actions
Irgasan is a broad spectrum antimicrobial agent. It is an inhibitor of the enoyl-ACP (acyl-carrier protein) reductase component of type II fatty acid synthase (FAS-II) in bacteria and Plasmodium. It also inhibits mammalian fatty acid synthase (FASN), and may have anticarcinogenic activity.
包装
5, 25 g in poly bottle