5-(trifluoromethoxy)pyridine-3-carboxylic acid

• ChemBase ID: 815398
• Molecular Formular: C7H4F3NO3
• Molecular Mass: 207.1067696
• Monoisotopic Mass: 207.01432765
• SMILES: OC(=O)c1cc(cnc1)OC(F)(F)F
• Canonical SMILES: OC(=O)c1cncc(c1)OC(F)(F)F
• InChI: InChI=1S/C7H4F3NO3/c8-7(9,10)14-5-1-4(6(12)13)2-11-3-5/h1-3H,(H,12,13)
• InChIKey: VBMNFJZPPOJEBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethoxy)pyridine-3-carboxylic acid
• Synonyms: 5-(trifluoromethoxy)nicotinic acid

Database IDs

• CAS Number: 1060815-03-3

CALCULATED PROPERTIES

• Acid pKa: 3.8514068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.043215275
• LogD (pH = 7.4): -1.461025
• Log P: 1.56153
• Molar Refractivity: 34.2276 cm^3
• Polarizability: 14.106574 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%