2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanoic acid

• ChemBase ID: 93834
• Molecular Formular: C4HF7O3
• Molecular Mass: 230.0377624
• Monoisotopic Mass: 229.98139143
• SMILES: O(C(C(C(=O)O)(F)F)(F)F)C(F)(F)F
• Canonical SMILES: OC(=O)C(C(OC(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C4HF7O3/c5-2(6,1(12)13)3(7,8)14-4(9,10)11/h(H,12,13)
• InChIKey: AGIMOOYNBDLMJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanoic acid
• IUPAC Traditional name: 2,2,3,3-tetrafluoro-3-(trifluoromethoxy)propanoic acid
• Synonyms: 2,2,3,3-Tetrafluoro-3-(trifluoromethoxy)propanoic acid; Perfluoro-3-methoxypropanoic acid

Database IDs

• CAS Number: 377-73-1
• MDL Number: MFCD00507228
• PubChem SID: 162080499
• PubChem CID: 120228

CALCULATED PROPERTIES

• Acid pKa: 1.0048527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44037887
• LogD (pH = 7.4): -0.48440105
• Log P: 3.0444756
• Molar Refractivity: 21.0875 cm^3
• Polarizability: 9.883865 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant