[(4-bromophenyl)methyl]phosphonic acid

• ChemBase ID: 74887
• Molecular Formular: C7H8BrO3P
• Molecular Mass: 251.014381
• Monoisotopic Mass: 249.93944275
• SMILES: P(=O)(O)(Cc1ccc(cc1)Br)O
• Canonical SMILES: Brc1ccc(cc1)CP(=O)(O)O
• InChI: InChI=1S/C7H8BrO3P/c8-7-3-1-6(2-4-7)5-12(9,10)11/h1-4H,5H2,(H2,9,10,11)
• InChIKey: AJSDTRXBGITXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methyl]phosphonic acid
• IUPAC Traditional name: (4-bromophenyl)methylphosphonic acid
• Synonyms: (4-Bromobenzyl)phosphonic acid

Database IDs

• CAS Number: 40962-34-3
• MDL Number: MFCD03411189
• PubChem SID: 162039805
• PubChem CID: 2773666

CALCULATED PROPERTIES

• Acid pKa: 1.7334373
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.97505426
• LogD (pH = 7.4): -1.0485985
• Log P: 1.3168709
• Molar Refractivity: 49.5372 cm^3
• Polarizability: 19.39467 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant