4-bromo-2-methanesulfonylbenzaldehyde

• ChemBase ID: 12282
• Molecular Formular: C8H7BrO3S
• Molecular Mass: 263.10838
• Monoisotopic Mass: 261.92992708
• SMILES: C(=O)c1c(cc(cc1)Br)S(=O)(=O)C
• Canonical SMILES: O=Cc1ccc(cc1S(=O)(=O)C)Br
• InChI: InChI=1S/C8H7BrO3S/c1-13(11,12)8-4-7(9)3-2-6(8)5-10/h2-5H,1H3
• InChIKey: KMXMXSSAUZKLCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methanesulfonylbenzaldehyde
• IUPAC Traditional name: 4-bromo-2-methanesulfonylbenzaldehyde
• Synonyms: 4-Bromo-2-(methylsulfonyl)benzaldehyde; 5-Bromo-2-formylphenyl methyl sulphone; 4-Bromo-2-(methylsulphonyl)benzaldehyde

Database IDs

• CAS Number: 849035-77-4
• MDL Number: MFCD04037947
• PubChem SID: 160975589
• PubChem CID: 2761076

CALCULATED PROPERTIES

• Acid pKa: 19.607147
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2948093
• LogD (pH = 7.4): 1.2948093
• Log P: 1.2948093
• Molar Refractivity: 54.2684 cm^3
• Polarizability: 21.181408 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C(dec); 108-110(dec.)°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon
• TSCA Listed: false