5-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 21423
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1(cnc(cc1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)4-1-2-5(6(12)13)11-3-4/h1-3H,(H,12,13)
• InChIKey: NJHGVAYLDHROPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 5-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 5-(Trifluoromethyl)pyridine-2-carboxylic acid; 5-(Trifluoromethyl)pyridine-2-carboxylic acid 97%; 5-(Trifluoromethyl)picolinic acid; 5-(Trifluoromethyl)-2-pyridinecarboxylic acid; 5-(trifluoromethyl)pyridine-2-carboxylic acid; 5-(trifluoromethyl)picolinic acid; 5-三氟甲基吡啶-2-羧酸; 5-(三氟甲基)吡啶-2-甲酸

Database IDs

• CAS Number: 80194-69-0
• MDL Number: MFCD04113632
• PubChem SID: 160984730
• PubChem CID: 10910349

CALCULATED PROPERTIES

• Acid pKa: 0.9006794
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1671609
• LogD (pH = 7.4): -1.6364409
• Log P: 0.9330054
• Molar Refractivity: 36.759 cm^3
• Polarizability: 13.294034 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-137 °C; 133-137°C; 134 - 135 °C; 135-137°C
• Hydrophobicity(logP): 2.144

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 700630

Packaging
500 mg in glass bottle