4-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 19176
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1(C(=O)O)cc(ccn1)C(F)(F)F
• Canonical SMILES: OC(=O)c1nccc(c1)C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)4-1-2-11-5(3-4)6(12)13/h1-3H,(H,12,13)
• InChIKey: BPRWTROIQXSSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 4-(Trifluoromethyl)picolinic acid; 2-Carboxy-4-(trifluoromethyl)pyridine; 4-(Trifluoromethyl)pyridine-2-carboxylic acid 97%; 4-(Trifluoromethyl)pyridine-2-carboxylic acid; 4-(Trifluoromethyl)-2-pyridinecarboxylic acid; 4-(TRIFLUOROMETHYL)PYRIDINE-2-CARBOXYLIC ACID; 4-(三氟甲基)吡啶-2-甲酸

Database IDs

• CAS Number: 588702-62-9
• MDL Number: MFCD07438043
• PubChem SID: 160982483
• PubChem CID: 12025164

CALCULATED PROPERTIES

• Acid pKa: 0.9133232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13085337
• LogD (pH = 7.4): -1.5469885
• Log P: 0.29588753
• Molar Refractivity: 36.759 cm^3
• Polarizability: 13.293288 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158 °C; 157-162 °C; 157-162°C; 159-161°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 7/9-22-24/25-26-36/37-38-51
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

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

DETAILS

Sigma Aldrich - 708232

Packaging
250 mg in glass bottle