3-[4-(trifluoromethyl)pyridin-2-yl]benzoic acid

• ChemBase ID: 54349
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: c1cnc(cc1C(F)(F)F)c1cccc(c1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)10-4-5-17-11(7-10)8-2-1-3-9(6-8)12(18)19/h1-7H,(H,18,19)
• InChIKey: PUSAGVRXITXVNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 3-[4-(trifluoromethyl)pyridin-2-yl]benzoic acid
• Synonyms: 3-(4-Trifluoromethyl-pyridin-2-yl)-benzoic acid

Database IDs

• MDL Number: MFCD18384862
• PubChem SID: 162059112
• PubChem CID: 56832340

CALCULATED PROPERTIES

• Polarizability: 23.763178 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6706414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7686257
• LogD (pH = 7.4): 0.14895803
• Log P: 2.6568696
• Molar Refractivity: 61.8952 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%