6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid

• ChemBase ID: 96142
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: n1cc(ccc1OCC(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)4-15-6-2-1-5(3-12-6)7(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: GZOOLXWQKURRPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
• Synonyms: 6-(2,2,2-Trifluoroethoxy)pyridine-3-carboxylic acid; 5-Carboxy-2-(2,2,2-trifluoroethoxy)pyridine; 6-(2,2,2-Trifluoroethoxy)nicotinic acid

Database IDs

• CAS Number: 175204-90-7
• MDL Number: MFCD00110708
• PubChem SID: 162082791
• PubChem CID: 2781028

CALCULATED PROPERTIES

• Acid pKa: 3.7692254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06973416
• LogD (pH = 7.4): -1.4727215
• Log P: 1.8050388
• Molar Refractivity: 43.3841 cm^3
• Polarizability: 15.859596 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 174°C
• Hydrophobicity(logP): 2.871

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 98%