diethyl {[4-(bromomethyl)phenyl]methyl}phosphonate

• ChemBase ID: 295118
• Molecular Formular: C12H18BrO3P
• Molecular Mass: 321.147281
• Monoisotopic Mass: 320.01769307
• SMILES: CCOP(=O)(Cc1ccc(cc1)CBr)OCC
• Canonical SMILES: CCOP(=O)(Cc1ccc(cc1)CBr)OCC
• InChI: InChI=1S/C12H18BrO3P/c1-3-15-17(14,16-4-2)10-12-7-5-11(9-13)6-8-12/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: POTHJMIRYNDASN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl {[4-(bromomethyl)phenyl]methyl}phosphonate
• IUPAC Traditional name: diethyl [4-(bromomethyl)phenyl]methylphosphonate
• Synonyms: (4-Bromomethyl)benzylphosphonic acid diethyl ester; Diethyl 4-(bromomethyl)benzylphosphonate

Database IDs

• PubChem SID: 180680649
• PubChem CID: 14750222

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0543284
• LogD (pH = 7.4): 3.0543284
• Log P: 3.0543284
• Molar Refractivity: 73.2266 cm^3
• Polarizability: 28.786055 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%