1-(bromomethyl)-4-methanesulfonylbenzene

• ChemBase ID: 68831
• Molecular Formular: C8H9BrO2S
• Molecular Mass: 249.12486
• Monoisotopic Mass: 247.95066253
• SMILES: c1(ccc(cc1)S(=O)(=O)C)CBr
• Canonical SMILES: BrCc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C8H9BrO2S/c1-12(10,11)8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3
• InChIKey: HGKPAXHJTMHWAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(bromomethyl)-4-methanesulfonylbenzene
• IUPAC Traditional name: 1-(bromomethyl)-4-methanesulfonylbenzene
• Synonyms: 4-(Methylsulfonyl)benzyl bromide; 4-(Methanesulfonyl)benzyl bromide; 4-(Methylsulfonyl)benzyl bromide; 1-(Bromomethyl)-4-(methylsulfonyl)benzene; 1-Bromomethyl-4-methanesulfonyl-benzene; 4-甲磺酰基 溴苄

Database IDs

• CAS Number: 53606-06-7
• MDL Number: MFCD00185849
• PubChem SID: 162034561
• PubChem CID: 2733581

CALCULATED PROPERTIES

• Acid pKa: 19.698158
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5862917
• LogD (pH = 7.4): 1.5862917
• Log P: 1.5862917
• Molar Refractivity: 52.912 cm^3
• Polarizability: 20.925297 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95+%; 96%; 97%; 98%