dimethyl (4-bromobenzoyl)phosphonate

• ChemBase ID: 74968
• Molecular Formular: C9H10BrO4P
• Molecular Mass: 293.051061
• Monoisotopic Mass: 291.95000743
• SMILES: P(=O)(C(=O)c1ccc(cc1)Br)(OC)OC
• Canonical SMILES: COP(=O)(C(=O)c1ccc(cc1)Br)OC
• InChI: InChI=1S/C9H10BrO4P/c1-13-15(12,14-2)9(11)7-3-5-8(10)6-4-7/h3-6H,1-2H3
• InChIKey: QSFIDWDIXNEVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl (4-bromobenzoyl)phosphonate
• IUPAC Traditional name: dimethyl 4-bromobenzoylphosphonate
• Synonyms: Dimethyl(4-bromophenyloxomethyl)phosphonate

Database IDs

• MDL Number: MFCD00800264
• PubChem SID: 162039886
• PubChem CID: 2773763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2420523
• LogD (pH = 7.4): 2.2420523
• Log P: 2.2420523
• Molar Refractivity: 59.4765 cm^3
• Polarizability: 23.602715 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true