dimethyl [(4-bromophenyl)methyl]phosphonate

• ChemBase ID: 74967
• Molecular Formular: C9H12BrO3P
• Molecular Mass: 279.067541
• Monoisotopic Mass: 277.97074287
• SMILES: P(=O)(OC)(Cc1ccc(cc1)Br)OC
• Canonical SMILES: COP(=O)(Cc1ccc(cc1)Br)OC
• InChI: InChI=1S/C9H12BrO3P/c1-12-14(11,13-2)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3
• InChIKey: UGQVUWCKOLSYSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl [(4-bromophenyl)methyl]phosphonate
• IUPAC Traditional name: dimethyl (4-bromophenyl)methylphosphonate
• Synonyms: Dimethyl (4-bromobenzyl)phosphonate

Database IDs

• CAS Number: 17211-08-4
• MDL Number: MFCD03411188
• PubChem SID: 162039885
• PubChem CID: 2773761

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4118705
• LogD (pH = 7.4): 2.4118705
• Log P: 2.4118705
• Molar Refractivity: 58.5018 cm^3
• Polarizability: 23.442394 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant