3-nitro-6-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 801840
• Molecular Formular: C7H3F3N2O4
• Molecular Mass: 236.1049296
• Monoisotopic Mass: 236.00449125
• SMILES: n1c(c(ccc1C(F)(F)F)[N+](=O)[O-])C(=O)O
• Canonical SMILES: OC(=O)c1nc(ccc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C7H3F3N2O4/c8-7(9,10)4-2-1-3(12(15)16)5(11-4)6(13)14/h1-2H,(H,13,14)
• InChIKey: QFJWIRFCRLGIQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-6-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-nitro-6-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 3-NITRO-6-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.962636
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.49381807
• LogD (pH = 7.4): -1.4761729
• Log P: 2.0026896
• Molar Refractivity: 42.7075 cm^3
• Polarizability: 15.508559 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%