3-[5-(trifluoromethyl)pyridin-2-yl]benzoic acid

• ChemBase ID: 40195
• Molecular Formular: C13H8F3NO2
• Molecular Mass: 267.2033296
• Monoisotopic Mass: 267.05071316
• SMILES: c1c(cccc1C(=O)O)c1ccc(cn1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO2/c14-13(15,16)10-4-5-11(17-7-10)8-2-1-3-9(6-8)12(18)19/h1-7H,(H,18,19)
• InChIKey: LZSCFSGJYXFLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(trifluoromethyl)pyridin-2-yl]benzoic acid
• IUPAC Traditional name: 3-[5-(trifluoromethyl)pyridin-2-yl]benzoic acid
• Synonyms: 3-[5-(Trifluoromethyl)-2-pyridinyl]-benzenecarboxylic acid; 3-[5-(trifluoromethyl)-2-pyridinyl]benzenecarboxylic acid

Database IDs

• CAS Number: 946409-32-1
• MDL Number: MFCD09972206
• PubChem SID: 162044958
• PubChem CID: 25918931

CALCULATED PROPERTIES

• Acid pKa: 4.050126
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7731085
• LogD (pH = 7.4): 0.14233188
• Log P: 2.9252586
• Molar Refractivity: 61.8952 cm^3
• Polarizability: 23.763226 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >93%; >95%