1-chloro-4-(4-chlorobenzenesulfinyl)benzene

• ChemBase ID: 108660
• Molecular Formular: C12H8Cl2OS
• Molecular Mass: 271.16232
• Monoisotopic Mass: 269.96729124
• SMILES: Clc1ccc(cc1)S(=O)c1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)S(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H8Cl2OS/c13-9-1-5-11(6-2-9)16(15)12-7-3-10(14)4-8-12/h1-8H
• InChIKey: KJGYFISADIZFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(4-chlorobenzenesulfinyl)benzene
• IUPAC Traditional name: sulfoxide, bis(p-chlorophenyl); 1-chloro-4-(4-chlorobenzenesulfinyl)benzene
• Synonyms: Bis(4-chlorophenyl) sulfoxide; 4-Chlorophenyl sulfoxide; bis(p-CHLOROPHENYL)SULFOXIDE; 双(4-氯苯基)亚砜; 4-氯苯基亚砜

Database IDs

• CAS Number: 3085-42-5
• EC Number: 221-397-9
• MDL Number: MFCD00000618
• PubChem SID: 162094624; 24847446
• PubChem CID: 18329

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9959426
• LogD (pH = 7.4): 3.9959426
• Log P: 3.9959426
• Molar Refractivity: 69.7234 cm^3
• Polarizability: 27.41871 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141-144 °C(lit.)

Safety Information

• RTECS: WS2275000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (ClC6H4)2SO

DETAILS

MP Biomedicals - 05208217

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 121045

Packaging
100 g in glass bottle