2-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 22451
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1cnc(c(c1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccnc1C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-4(6(12)13)2-1-3-11-5/h1-3H,(H,12,13)
• InChIKey: BFROETNLEIAWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2-(Trifluoromethyl)pyridine-3-carboxylic acid; 2-(Trifluoromethyl)nicotinic acid; 2-(Trifluoromethyl)pyridine-3-carboxylic acid; 2-(Trifluoromethyl)nicotinic acid; 2-(Trifluoromethyl)pyridine-3-carboxylic acid; 2-(Trifluoromethyl)nicotinic acid; 2-Trifluoromethylnicotinic acid; 2-(Trifluoromethyl)-3-pyridinecarboxylic Acid; 2-(Trifluoromethyl) Nicotinic Acid; 2-三氟甲基烟酸; 2-(三氟甲基)吡啶-3-甲酸; 2-(三氟甲基)烟酸

Database IDs

• CAS Number: 131747-43-8
• MDL Number: MFCD01862052
• PubChem SID: 160985758; 24885627
• PubChem CID: 2777547

CALCULATED PROPERTIES

• Acid pKa: 3.5993862
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.21937098
• LogD (pH = 7.4): -1.6664971
• Log P: 1.6768551
• Molar Refractivity: 36.759 cm^3
• Polarizability: 13.293023 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-188 °C; 184-188°C; 185-187°C; 187 - 189°C
• Hydrophobicity(logP): 0.813

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H301; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 681261

Packaging
500 mg in glass bottle

Toronto Research Chemicals - T791325

A intermediate for agrochemical fungicides.

REFERENCES

• Kobayashi, Y., et al.: Chem. Pharm. Bull., 20, 1839 (1972)