4-(3,4,5-trifluorophenyl)benzoic acid

• ChemBase ID: 283172
• Molecular Formular: C13H7F3O2
• Molecular Mass: 252.1886896
• Monoisotopic Mass: 252.03981412
• SMILES: c1(c(cc(cc1F)c1ccc(C(=O)O)cc1)F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C13H7F3O2/c14-10-5-9(6-11(15)12(10)16)7-1-3-8(4-2-7)13(17)18/h1-6H,(H,17,18)
• InChIKey: HDDVJCZDLNIIPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4,5-trifluorophenyl)benzoic acid
• IUPAC Traditional name: 4-(3,4,5-trifluorophenyl)benzoic acid
• Synonyms: 4-(3,4,5-trifluorophenyl)benzoic acid

Database IDs

• MDL Number: MFCD13294262
• PubChem SID: 180668703
• PubChem CID: 54595652

CALCULATED PROPERTIES

• Acid pKa: 4.055756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2501297
• LogD (pH = 7.4): 0.5799382
• Log P: 3.7061598
• Molar Refractivity: 59.0996 cm^3
• Polarizability: 22.681664 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 4.091

Product Information

• Purity: 95%