1-bromo-1-(4-chloro-3-methanesulfonylphenyl)propan-2-one

• ChemBase ID: 65834
• Molecular Formular: C10H10BrClO3S
• Molecular Mass: 325.6066
• Monoisotopic Mass: 323.92225486
• SMILES: c1c(c(cc(c1)C(C(=O)C)Br)S(=O)(=O)C)Cl
• Canonical SMILES: CC(=O)C(c1ccc(c(c1)S(=O)(=O)C)Cl)Br
• InChI: InChI=1S/C10H10BrClO3S/c1-6(13)10(11)7-3-4-8(12)9(5-7)16(2,14)15/h3-5,10H,1-2H3
• InChIKey: GDGJVTOCEYPSKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-1-(4-chloro-3-methanesulfonylphenyl)propan-2-one
• IUPAC Traditional name: 1-bromo-1-(4-chloro-3-methanesulfonylphenyl)propan-2-one
• Synonyms: 1-Bromo-1-(4-chloro-3-(methylsulfonyl)-phenyl)propan-2-one

Database IDs

• CAS Number: 914382-89-1
• MDL Number: MFCD22199281
• PubChem SID: 162031573
• PubChem CID: 57831131

CALCULATED PROPERTIES

• Acid pKa: 13.264581
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2099016
• LogD (pH = 7.4): 2.2099009
• Log P: 2.2099016
• Molar Refractivity: 67.0978 cm^3
• Polarizability: 26.719633 Å^3
• Polar Surface Area: 51.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%