3-(pentafluorophenyl)propanoic acid

• ChemBase ID: 8619
• Molecular Formular: C9H5F5O2
• Molecular Mass: 240.126816
• Monoisotopic Mass: 240.0209705
• SMILES: C(=O)(CCc1c(c(c(c(c1F)F)F)F)F)O
• Canonical SMILES: OC(=O)CCc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C9H5F5O2/c10-5-3(1-2-4(15)16)6(11)8(13)9(14)7(5)12/h1-2H2,(H,15,16)
• InChIKey: KBAMYOFXGBJADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pentafluorophenyl)propanoic acid
• IUPAC Traditional name: 3-(pentafluorophenyl)propanoic acid
• Synonyms: 3-(Pentafluorophenyl)propionic acid; 3-(Pentafluorophenyl)propionic acid; 3-(Pentafluorophenyl)propanoic acid; 3-(Perfluorophenyl)propanoic acid 97%

Database IDs

• CAS Number: 2002-92-8
• MDL Number: MFCD00020516
• PubChem SID: 160971926
• PubChem CID: 262902

CALCULATED PROPERTIES

• Acid pKa: 2.4161239
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18212324
• LogD (pH = 7.4): -0.7454077
• Log P: 2.7690725
• Molar Refractivity: 43.0486 cm^3
• Polarizability: 15.643224 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-92°C; 91-96°C
• Flash Point: 107°C

Safety Information

• Storage Warning: Corrosive/Irritant; IRRITANT
• TSCA Listed: false