3-(pentafluoroethyl)benzoic acid

• ChemBase ID: 263613
• Molecular Formular: C9H5F5O2
• Molecular Mass: 240.126816
• Monoisotopic Mass: 240.0209705
• SMILES: C(C(F)(F)F)(c1cc(C(=O)O)ccc1)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1)C(C(F)(F)F)(F)F
• InChI: InChI=1S/C9H5F5O2/c10-8(11,9(12,13)14)6-3-1-2-5(4-6)7(15)16/h1-4H,(H,15,16)
• InChIKey: RSZIYFMYMSOUTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluoroethyl)benzoic acid
• IUPAC Traditional name: 3-(pentafluoroethyl)benzoic acid
• Synonyms: 3-(1,1,2,2,2-pentafluoroethyl)benzoic acid

Database IDs

• MDL Number: MFCD16547504
• PubChem SID: 164319523
• PubChem CID: 22268708

CALCULATED PROPERTIES

• Acid pKa: 3.9700775
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6710896
• LogD (pH = 7.4): 0.033339374
• Log P: 3.2093198
• Molar Refractivity: 43.9559 cm^3
• Polarizability: 15.7630415 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 3.163

Product Information

• Purity: 95%