2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)sulfanyl]phenol

• ChemBase编号: 4357
• 分子式: C12H6Cl4O2S
• 平均质量: 356.05184
• 单一同位素质量: 353.88426115
• SMILES: Clc1c(O)c(Sc2c(O)c(Cl)cc(Cl)c2)cc(Cl)c1
• Canonical SMILES: Clc1cc(Sc2cc(Cl)cc(c2O)Cl)c(c(c1)Cl)O
• InChI: InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
• InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4-dichloro-6-[(3,5-dichloro-2-hydroxyphenyl)sulfanyl]phenol
• IUPAC传统名: bithionol; bitin
• 商标名: Actamer; Bidiphen; Bisoxyphen; Bithin; Bitin; Bitionol; Lorothidol; Lorothiodol; Neopellis; Nobacter; Prevenol; Vancide BL
• 别名: 2,2′-硫代双(4,6-二氯苯酚); 双(2-羟基-3,5-二氯苯)硫醚; 硫氯酚; 2,2′-Thio-bis(4,6-dichlorophenol); Bithionol; 2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenyl sulfide; 2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenylsulfide; 2,2'-sulfanediylbis(4,6-dichlorophenol); 2,2'-Thiobis (4,6-dichlorophenol); 2,2'-Thiobis(4,6-dichlorophenol); 2,2'-Thiobis-(4,6-dichlorophenol); 2,2'-Thiobis[4,6-dichlorophenol]; 2-Hydroxy-3,5-dichlorophenyl sulfide; 2-Hydroxy-3,5-dichlorophenyl sulphide; Bis(2-hydroxy-3,5-dichlorophenyl) sulfide; Bis(3,5-dichloro-2-hydroxyphenyl) sulfide; Bitionol [inn-spanish]; Bithionolum [inn-latin]; Bithionol sulfide; Bithional; Bithionolate; Caswell No. 852; Usaf B-22; TBP; Bithionol; 2,4-dichloro- 6-(3,5-dichloro- 2-hydroxyphenyl)sulfanylphenol

登记号

• CAS号: 97-18-7
• EC号: 202-565-0
• MDL号: MFCD00055727
• Beilstein号: 2003535
• PubChem SID: 24869749; 46508019; 24900609; 160967789
• PubChem CID: 2406
• CHEBI ID: 3131
• ATC码: QP52AG07; P02BX01; D10AB01
• CHEMBL: 290106
• Chemspider ID: 2313
• DrugBank ID: DB04813
• IUPHAR配体索引: 2338
• 美国药典/FDA物质标识码: AMT77LS62O
• 维基百科标题: Bithionol

理论计算性质

JChem

• Acid pKa: 4.879444
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 5.251809
• LogD (pH = 7.4): 3.2790732
• Log P: 5.971043
• 摩尔折射率: 81.9231 cm^3
• 极化性: 31.845959 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: false

ALOGPS 2.1

• Log P: 6.12
• LOG S: -5.33
• 溶解度: 1.66e-03 g/l

分子性质

理化性质

• 溶解度: 0.004 mg/mL at 25 oC [MERCK INDEX (1996)]

安全信息

• RTECS编号: SN0525000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 28
• 安全公开号: 28-36/37-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

产品相关信息

• 纯度: ≥97%
• 级别: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C12H6Cl4O2S

详细说明

DrugBank - DB04813

• Drug Groups: withdrawn
• Description: Bithionol, formerly marketed as an active ingredient in various topical drug; products, was shown to be a potent photosensitizer with the potential; to cause serious skin disorders. Approvals of the NDA's for bithionol; drug products were withdrawn on October 24, 1967 (see the Federal; Register of October 31, 1967 (32 FR 15046)).

Sigma Aldrich - 31622

法律信息
VETRANAL 商标 Sigma-Aldrich Co. LLC