4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid

• ChemBase ID: 55972
• Molecular Formular: C10H6F6O3
• Molecular Mass: 288.1432592
• Monoisotopic Mass: 288.02211337
• SMILES: C(C(C(F)(F)F)F)(Oc1ccc(C(=O)O)cc1)(F)F
• Canonical SMILES: FC(C(Oc1ccc(cc1)C(=O)O)(F)F)C(F)(F)F
• InChI: InChI=1S/C10H6F6O3/c11-8(9(12,13)14)10(15,16)19-6-3-1-5(2-4-6)7(17)18/h1-4,8H,(H,17,18)
• InChIKey: CITRBORWAIVSJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
• IUPAC Traditional name: 4-(1,1,2,3,3,3-hexafluoropropoxy)benzoic acid
• Synonyms: 4-(1,1,2,3,3,3-Hexafluoropropoxy)benzoic acid

Database IDs

• MDL Number: MFCD00156960
• PubChem SID: 162060735
• PubChem CID: 2998630

CALCULATED PROPERTIES

• Acid pKa: 4.272626
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.286941
• LogD (pH = 7.4): 0.5543968
• Log P: 3.5371492
• Molar Refractivity: 50.063 cm^3
• Polarizability: 18.332197 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false