1-chloro-4-[(4-chlorophenyl)disulfanyl]benzene

• ChemBase ID: 73316
• Molecular Formular: C12H8Cl2S2
• Molecular Mass: 287.22792
• Monoisotopic Mass: 285.94444762
• SMILES: S(c1ccc(cc1)Cl)Sc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)SSc1ccc(cc1)Cl
• InChI: InChI=1S/C12H8Cl2S2/c13-9-1-5-11(6-2-9)15-16-12-7-3-10(14)4-8-12/h1-8H
• InChIKey: ZIXXRXGPBFMPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-[(4-chlorophenyl)disulfanyl]benzene
• IUPAC Traditional name: bis(4-chlorophenyl) disulfide
• Synonyms: 4,4′-Dichlorodiphenyl disulfide; Bis(4-chlorophenyl) disulfide; Bis(4-chlorophenyl)disulphide 98%; 4-Chlorophenyl disulfide; Bis(4-chlorophenyl)disulfide; 4,4'-Dichlorodiphenyl Disulfide; DDDS; NSC 32025; NSC 677444; p,p'-Dichlorodiphenyl Disulfide; p-Chlorophenyl Disulfide; Di(p-chlorophenyl) Disulfide; 4,4′-二氯二苯基二硫醚; 双(4-氯苯基)二硫化物

Database IDs

• CAS Number: 1142-19-4
• EC Number: 214-531-2
• MDL Number: MFCD00013642
• Beilstein Number: 1644663
• PubChem SID: 162038236; 24879607
• PubChem CID: 14360

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.781834
• LogD (pH = 7.4): 5.781834
• Log P: 5.781834
• Molar Refractivity: 72.0698 cm^3
• Polarizability: 29.751272 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light Yellow Solid
• Melting Point: 71-74 °C(lit.); 71-74°C; 71-74°C

Safety Information

• Storage Warning: Harmful/Irritant
• RTECS: JO0766000
• German water hazard class: 3
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98+%
• Linear Formula: [ClC6H4S]2

DETAILS

Sigma Aldrich - 557161

Packaging
25 g in glass bottle