4-(pentafluoroethoxy)benzoic acid

• ChemBase ID: 262845
• Molecular Formular: C9H5F5O3
• Molecular Mass: 256.126216
• Monoisotopic Mass: 256.01588512
• SMILES: C(C(F)(F)F)(Oc1ccc(C(=O)O)cc1)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)OC(C(F)(F)F)(F)F
• InChI: InChI=1S/C9H5F5O3/c10-8(11,12)9(13,14)17-6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)
• InChIKey: SUTOUQPTCJCIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pentafluoroethoxy)benzoic acid
• IUPAC Traditional name: 4-(pentafluoroethoxy)benzoic acid
• Synonyms: 4-(1,1,2,2,2-pentafluoroethoxy)benzoic acid

Database IDs

• MDL Number: MFCD11858215
• PubChem SID: 164318755
• PubChem CID: 12696833

CALCULATED PROPERTIES

• Acid pKa: 4.265736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0197113
• LogD (pH = 7.4): 0.28872138
• Log P: 3.2763925
• Molar Refractivity: 45.7926 cm^3
• Polarizability: 16.582272 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 3.753

Product Information

• Purity: 95%