2,6-bis(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase ID: 65424
• Molecular Formular: C8H3F6NO2
• Molecular Mass: 259.1053392
• Monoisotopic Mass: 259.00679766
• SMILES: n1c(C(F)(F)F)cc(C(=O)O)cc1C(F)(F)F
• Canonical SMILES: OC(=O)c1cc(nc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-3(6(16)17)2-5(15-4)8(12,13)14/h1-2H,(H,16,17)
• InChIKey: FEBDLCQKXTYKFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-bis(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2,6-bis(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 2,6-Bis(trifluoromethyl)pyridine-4-carboxylic acid; 2,6-bis(trifluoromethyl)isonicotinic acid

Database IDs

• CAS Number: 1092343-70-8
• MDL Number: MFCD11501683
• PubChem SID: 162031163
• PubChem CID: 30689135

CALCULATED PROPERTIES

• Acid pKa: 3.563478
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0099827
• LogD (pH = 7.4): -0.4148846
• Log P: 2.940554
• Molar Refractivity: 42.3607 cm^3
• Polarizability: 15.104674 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125 °C; 123-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%