(4-bromophenyl)methanesulfonyl chloride

• ChemBase ID: 90551
• Molecular Formular: C7H6BrClO2S
• Molecular Mass: 269.54334
• Monoisotopic Mass: 267.89604011
• SMILES: S(=O)(=O)(Cc1ccc(cc1)Br)Cl
• Canonical SMILES: Brc1ccc(cc1)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6BrClO2S/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5H2
• InChIKey: ZWVWFWGJZPHCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-bromophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (4-bromophenyl)methanesulfonyl chloride
• Synonyms: (4-Bromophenyl)methanesulphonyl chloride; 4-Bromobenzylsulphonyl chloride 97%; (4-bromophenyl)methanesulfonyl chloride; 4-Bromobenzylsulfonyl chloride; 4-Bromo-alpha-toluenesulfonyl chloride; 4-BROMOBENZYLSULFONYL CHLORIDE

Database IDs

• CAS Number: 53531-69-4
• MDL Number: MFCD04973454
• PubChem SID: 162077348
• PubChem CID: 598764

CALCULATED PROPERTIES

• Acid pKa: 18.901945
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4504378
• LogD (pH = 7.4): 2.4504378
• Log P: 2.4504378
• Molar Refractivity: 52.4624 cm^3
• Polarizability: 21.239418 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116.5-121.5°C; 118 - 120°C; 118-119°C
• Hydrophobicity(logP): 1.298

Safety Information

• Storage Warning: Corrosive; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501

Product Information

• Purity: 95%; 98%