4-(4-chlorophenyl)benzene-1-sulfonyl chloride

• ChemBase ID: 75396
• Molecular Formular: C12H8Cl2O2S
• Molecular Mass: 287.16172
• Monoisotopic Mass: 285.96220586
• SMILES: S(=O)(=O)(c1ccc(cc1)c1ccc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ccc(cc1)S(=O)(=O)Cl
• InChI: InChI=1S/C12H8Cl2O2S/c13-11-5-1-9(2-6-11)10-3-7-12(8-4-10)17(14,15)16/h1-8H
• InChIKey: NWYUSJMIHFIMTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-(4-chlorophenyl)benzenesulfonyl chloride
• Synonyms: 4-(4-Chlorophenyl)phenylsulphonyl chloride; 4-Chloro-[1,1'-biphenyl]-4'-sulphonyl chloride; 4'-chloro[1,1'-biphenyl]-4-sulfonyl chloride; 4'-chlorobiphenyl-4-sulfonyl chloride; 4′-Chlorobiphenyl-4-sulfonyl chloride; 4′-氯联苯-4-磺酰氯

Database IDs

• CAS Number: 20443-74-7
• MDL Number: MFCD01631918
• PubChem SID: 162040314
• PubChem CID: 2794745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.170819
• LogD (pH = 7.4): 4.170819
• Log P: 4.170819
• Molar Refractivity: 70.1932 cm^3
• Polarizability: 29.150532 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110 °C
• Partition Coefficient: 4.608

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3261 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C12H8Cl2O2S

DETAILS

Sigma Aldrich - 724157

Packaging
1 g in glass bottle