4-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 9239
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1cncc(c1C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cnccc1C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-1-2-11-3-4(5)6(12)13/h1-3H,(H,12,13)
• InChIKey: LMRJHNFECNKDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 4-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 4-(Trifluoromethyl)pyridine-3-carboxylic acid; 4-(Trifluoromethyl)nicotinic acid; 4-(Trifluoromethyl)pyridine-3-carboxylic acid; 3-Carboxy-4-(trifluoromethyl)pyridine; 4-(Trifluoromethyl)nicotinic acid 98%; 4-(Trifluoromethyl)nicotinic acid; 4-(Trifluoromethyl)nicotinic acid; 4-(Trifluoromethyl)pyridine-3-carboxylic acid; 4-(三氟甲基)烟酸; 4-三氟甲基烟酸; 4-(三氟甲基)吡啶-3-甲酸

Database IDs

• CAS Number: 158063-66-2
• EC Number: 000-000-0
• MDL Number: MFCD00082626
• PubChem SID: 160972546; 24874038
• PubChem CID: 2777549

CALCULATED PROPERTIES

• Acid pKa: 2.6178489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.57205975
• LogD (pH = 7.4): -2.0373821
• Log P: 0.79718345
• Molar Refractivity: 37.131 cm^3
• Polarizability: 13.289346 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146-148 °C(lit.); 146-149°C; 147-149°C; 147-149°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• 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: 97%; 98%
• Empirical Formula (Hill Notation): C7H4F3NO2

DETAILS

Sigma Aldrich - 518697

Packaging
1 g in glass bottle