5-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 32056
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1(cncc(c1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cncc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-4(6(12)13)2-11-3-5/h1-3H,(H,12,13)
• InChIKey: RKFDCELCLIZRRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 5-(Trifluoromethy)pyridine-3-carboxylic acid; 5-(Trifluoromethyl)pyridine-3-carboxylic acid; 5-(Trifluoromethyl)nicotinic acid 97%; 5-(Trifluoromethyl)pyridine-3-carboxylic acid; 5-(trifluoromethyl)nicotinic acid

Database IDs

• CAS Number: 131747-40-5
• MDL Number: MFCD07774128
• PubChem SID: 160995363
• PubChem CID: 10976305

CALCULATED PROPERTIES

• Acid pKa: 3.786394
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.50008416
• LogD (pH = 7.4): -2.0106926
• Log P: 1.1027093
• Molar Refractivity: 37.131 cm^3
• Polarizability: 13.289102 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%; 98%