4-[5-(trifluoromethyl)pyridin-2-yl]benzoic acid

• ChemBase ID: 101347
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: C(c1cnc(c2ccc(C(=O)O)cc2)cc1)(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)10-5-6-11(17-7-10)8-1-3-9(4-2-8)12(18)19/h1-7H,(H,18,19)
• InChIKey: FSLUYPHZCSKJJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(trifluoromethyl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 4-[5-(trifluoromethyl)pyridin-2-yl]benzoic acid
• Synonyms: 4-[5-(trifluoromethyl)pyrid-2-yl]benzoic acid

Database IDs

• CAS Number: 223127-47-7
• MDL Number: MFCD09817475
• PubChem SID: 162088224
• PubChem CID: 22730671

CALCULATED PROPERTIES

• Acid pKa: 4.0222764
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.75611
• LogD (pH = 7.4): 0.1324557
• Log P: 2.9281044
• Molar Refractivity: 61.8952 cm^3
• Polarizability: 23.763992 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%