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

• ChemBase ID: 31939
• Molecular Formular: C8H6F3NO2
• Molecular Mass: 205.1339496
• Monoisotopic Mass: 205.0350631
• SMILES: c1(c(nc(C(F)(F)F)cc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(nc1C)C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2/c1-4-5(7(13)14)2-3-6(12-4)8(9,10)11/h2-3H,1H3,(H,13,14)
• InChIKey: ODWJFUQRQUCRJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-Methyl-6-trifluoromethyl-nicotinic acid; 2-Methyl-6-(trifluoromethyl)pyridine-3-carboxylic acid; 2-Methyl-6-(trifluoromethyl)nicotinic acid; 2-Methyl-6-(trifluoromethyl)nicotinic acid

Database IDs

• CAS Number: 261635-93-2
• MDL Number: MFCD01311990
• PubChem SID: 160995246
• PubChem CID: 2775683

CALCULATED PROPERTIES

• Acid pKa: 3.5433261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14446971
• LogD (pH = 7.4): -1.5546517
• Log P: 1.8082253
• Molar Refractivity: 41.3505 cm^3
• Polarizability: 14.988991 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139-141°C
• Hydrophobicity(logP): 1.795

Safety Information

• Storage Warning: Corrosive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%; TECH