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

• ChemBase ID: 54357
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: c1cnc(cc1C(F)(F)F)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)10-5-6-17-11(7-10)8-1-3-9(4-2-8)12(18)19/h1-7H,(H,18,19)
• InChIKey: CAVDEJRMTUDYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18384864
• PubChem SID: 162059120
• PubChem CID: 56832343

CALCULATED PROPERTIES

• Acid pKa: 3.517953
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7487507
• LogD (pH = 7.4): 0.13926513
• Log P: 2.6419997
• Molar Refractivity: 61.8952 cm^3
• Polarizability: 23.763945 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%