1-bromo-4-methanesulfinylbenzene

• ChemBase ID: 87670
• Molecular Formular: C7H7BrOS
• Molecular Mass: 219.09888
• Monoisotopic Mass: 217.94009784
• SMILES: Brc1ccc(cc1)S(=O)C
• Canonical SMILES: Brc1ccc(cc1)S(=O)C
• InChI: InChI=1S/C7H7BrOS/c1-10(9)7-4-2-6(8)3-5-7/h2-5H,1H3
• InChIKey: MPOPDYTWAYBUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-methanesulfinylbenzene
• IUPAC Traditional name: 1-bromo-4-methanesulfinylbenzene
• Synonyms: 1-Bromo-4-(methylsulphinyl)benzene; 4-Bromophenyl methyl sulphoxide 97%

Database IDs

• CAS Number: 934-71-4
• MDL Number: MFCD00159074
• PubChem SID: 162074710
• PubChem CID: 3013958

CALCULATED PROPERTIES

• Acid pKa: 19.3665
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4754131
• LogD (pH = 7.4): 1.4754131
• Log P: 1.4754131
• Molar Refractivity: 48.0424 cm^3
• Polarizability: 18.579594 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C

Safety Information

• Storage Warning: Irritant/Keep Cold