2-(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase ID: 66863
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: C(=O)(c1ccnc(c1)C(F)(F)F)O
• Canonical SMILES: OC(=O)c1ccnc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-3-4(6(12)13)1-2-11-5/h1-3H,(H,12,13)
• InChIKey: BZFGKBQHQJVAHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 2-(Trifluoromethyl)pyridine-4-carboxylic acid; 2-(Trifluoromethyl)isonicotinic acid 97%; 2-(Trifluoromethyl)isonicotinic acid; 2-(Trifluoromethyl)pyridine-4-carboxylic acid; 2-(Trifluoromethyl)isonicotinic acid; 2-(trifluoromethyl)pyridine-4-carboxylic acid

Database IDs

• CAS Number: 131747-41-6; 131747-41-7
• MDL Number: MFCD07774132
• PubChem SID: 162032599
• PubChem CID: 14761447

CALCULATED PROPERTIES

• Acid pKa: 3.5815465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23633613
• LogD (pH = 7.4): -1.672548
• Log P: 1.6768551
• Molar Refractivity: 36.759 cm^3
• Polarizability: 13.292029 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217-223 °C

Safety Information

• Storage Warning: Harmful/Irritant/Moisture Sensitive; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

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

DETAILS

Sigma Aldrich - 730173

Packaging
500 mg in glass bottle