6-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 9253
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1c(ncc(c1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)
• InChIKey: JNYLMODTPLSLIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 6-(Trifluoromethyl)pyridine-3-carboxylic acid; 5-Carboxy-2-(trifluoromethyl)pyridine; 6-(Trifluoromethyl)nicotinic acid 98%; 6-(Trifluoromethyl)nicotinic acid; 6-(Trifluoromethyl)nicotinic acid; 6-(Trifluoromethyl)pyridine-3-carboxylic acid; 6-(Trifluoromethyl)nicotinic acid; 2-Trifluoromethyl-5-pyridinecarboxylic Acid; 6-Trifluoromethyl-3-pyridinecarboxylic Acid; 6-Trifluoromethyl Nicotinic Acid; 6-三氟甲基烟酸; 6-(三氟甲基)吡啶-3-甲酸; 6-三氟甲基尼古丁酸

Database IDs

• CAS Number: 231291-22-8
• EC Number: 000-000-0
• MDL Number: MFCD00792430
• PubChem SID: 160972560; 24878845
• PubChem CID: 2777551

CALCULATED PROPERTIES

• Acid pKa: 3.7178903
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1048272
• LogD (pH = 7.4): -1.6213892
• Log P: 1.6768551
• Molar Refractivity: 36.759 cm^3
• Polarizability: 13.291961 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192 °C; 191-192°C; 191-192°C; 193 - 197°C; 193-197 °C(lit.); 193-197°C
• Hydrophobicity(logP): 1.724

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: >95%; 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C7H4F3NO2

DETAILS

Sigma Aldrich - 545724

Packaging
1 g in glass bottle