dibutyl (difluoromethyl)phosphonate

• ChemBase ID: 13693
• Molecular Formular: C9H19F2O3P
• Molecular Mass: 244.2159274
• Monoisotopic Mass: 244.10398754
• SMILES: O=P(OCCCC)(OCCCC)C(F)F
• Canonical SMILES: CCCCOP(=O)(C(F)F)OCCCC
• InChI: InChI=1S/C9H19F2O3P/c1-3-5-7-13-15(12,9(10)11)14-8-6-4-2/h9H,3-8H2,1-2H3
• InChIKey: TZLDWFKMUSEOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl (difluoromethyl)phosphonate
• IUPAC Traditional name: dibutyl difluoromethylphosphonate
• Synonyms: Dibutyl (difluoromethane)phosphonate

Database IDs

• MDL Number: MFCD04973419
• PubChem SID: 160977000
• PubChem CID: 3796729

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6656218
• LogD (pH = 7.4): 3.6656218
• Log P: 3.6656218
• Molar Refractivity: 54.2914 cm^3
• Polarizability: 21.61805 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false