4-(3,3,3-trifluoropropyl)benzoic acid

• ChemBase ID: 237709
• Molecular Formular: C10H9F3O2
• Molecular Mass: 218.1724696
• Monoisotopic Mass: 218.05546419
• SMILES: C(F)(F)(F)CCc1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CCC(F)(F)F
• InChI: InChI=1S/C10H9F3O2/c11-10(12,13)6-5-7-1-3-8(4-2-7)9(14)15/h1-4H,5-6H2,(H,14,15)
• InChIKey: QDORDVFNPUQXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,3,3-trifluoropropyl)benzoic acid
• IUPAC Traditional name: 4-(3,3,3-trifluoropropyl)benzoic acid
• Synonyms: 4-(3,3,3-trifluoropropyl)benzoic acid

Database IDs

• MDL Number: MFCD22741178
• PubChem SID: 164293619
• PubChem CID: 13592862

CALCULATED PROPERTIES

• Acid pKa: 4.2270823
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9304602
• LogD (pH = 7.4): 0.20870143
• Log P: 3.223549
• Molar Refractivity: 48.3407 cm^3
• Polarizability: 17.539766 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 2.806

Product Information

• Purity: 95%