1-bromo-4-methanesulfonylbenzene

• ChemBase ID: 7916
• Molecular Formular: C7H7BrO2S
• Molecular Mass: 235.09828
• Monoisotopic Mass: 233.93501246
• SMILES: CS(=O)(=O)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: FJLFSYRGFJDJMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methanesulfonylbenzene
• IUPAC Traditional name: 1-bromo-4-methanesulfonylbenzene
• Synonyms: 4-(Methylsulphonyl)bromobenzene; 4-Bromophenyl methyl sulphone 98%; 4-Methanesulfonylbromobenzene; 4-Bromophenyl methyl sulfone; 4-Bromophenyl methyl sulfone; 1-Bromo-4-(methylsulfonyl)benzene; 1-bromo-4-methanesulfonylbenzene; 4-溴苯基甲基砜; 4-溴苯甲砜

Database IDs

• CAS Number: 3466-32-8
• EC Number: 222-421-0
• MDL Number: MFCD00025065
• Beilstein Number: 2045675
• PubChem SID: 24879546; 160971223
• PubChem CID: 77014

CALCULATED PROPERTIES

• Acid pKa: 19.696043
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.582307
• LogD (pH = 7.4): 1.582307
• Log P: 1.582307
• Molar Refractivity: 47.6844 cm^3
• Polarizability: 19.210299 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-102°C; 101-102°C; 102 - 104°C; 103-107 °C(lit.); 95-102°C
• Hydrophobicity(logP): 1.49

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Linear Formula: BrC6H4SO2CH3

DETAILS

Sigma Aldrich - 556327

Packaging
5, 25 g in glass bottle