(trifluoromethyl)phosphonic acid

• ChemBase ID: 100576
• Molecular Formular: CH2F3O3P
• Molecular Mass: 149.9937506
• Monoisotopic Mass: 149.96936521
• SMILES: P(=O)(C(F)(F)F)(O)O
• Canonical SMILES: FC(P(=O)(O)O)(F)F
• InChI: InChI=1S/CH2F3O3P/c2-1(3,4)8(5,6)7/h(H2,5,6,7)
• InChIKey: XJAAVVLEUZQVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (trifluoromethyl)phosphonic acid
• IUPAC Traditional name: trifluoromethylphosphonic acid
• Synonyms: Trifluoromethylphosphonic acid 97%

Database IDs

• CAS Number: 374-09-4
• MDL Number: MFCD04116422
• PubChem SID: 162087783
• PubChem CID: 2760774

CALCULATED PROPERTIES

• Acid pKa: -0.05729241
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6395609
• LogD (pH = 7.4): -2.4303675
• Log P: 0.69653964
• Molar Refractivity: 17.6284 cm^3
• Polarizability: 7.262442 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77°C

Safety Information

• Storage Warning: Corrosive