dimethyl [(4-fluorophenyl)methyl]phosphonate

• ChemBase ID: 59337
• Molecular Formular: C9H12FO3P
• Molecular Mass: 218.1619442
• Monoisotopic Mass: 218.05080909
• SMILES: c1c(ccc(c1)CP(=O)(OC)OC)F
• Canonical SMILES: COP(=O)(Cc1ccc(cc1)F)OC
• InChI: InChI=1S/C9H12FO3P/c1-12-14(11,13-2)7-8-3-5-9(10)6-4-8/h3-6H,7H2,1-2H3
• InChIKey: PXRXOCSAKCSLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18064630
• PubChem SID: 162064100
• PubChem CID: 23208053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7870953
• LogD (pH = 7.4): 1.7870953
• Log P: 1.7870953
• Molar Refractivity: 51.0954 cm^3
• Polarizability: 20.280579 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false