diethyl [(2-chloro-6-fluorophenyl)methyl]phosphonate

• ChemBase ID: 96310
• Molecular Formular: C11H15ClFO3P
• Molecular Mass: 280.6601642
• Monoisotopic Mass: 280.04313687
• SMILES: P(=O)(Cc1c(cccc1F)Cl)(OCC)OCC
• Canonical SMILES: CCOP(=O)(Cc1c(F)cccc1Cl)OCC
• InChI: InChI=1S/C11H15ClFO3P/c1-3-15-17(14,16-4-2)8-9-10(12)6-5-7-11(9)13/h5-7H,3-4,8H2,1-2H3
• InChIKey: OBPWUKXKPZQBNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl [(2-chloro-6-fluorophenyl)methyl]phosphonate
• IUPAC Traditional name: diethyl (2-chloro-6-fluorophenyl)methylphosphonate
• Synonyms: diethyl (2-chloro-6-fluorobenzyl)phosphonate

Database IDs

• MDL Number: MFCD00125503
• PubChem SID: 162082959
• PubChem CID: 2781292

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0508516
• LogD (pH = 7.4): 3.0508516
• Log P: 3.0508516
• Molar Refractivity: 65.3974 cm^3
• Polarizability: 25.876165 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true