3-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid

• ChemBase ID: 50772
• Molecular Formular: C7H3ClF3NO2
• Molecular Mass: 225.5524296
• Monoisotopic Mass: 224.98044068
• SMILES: c1(c(c(C(F)(F)F)ccn1)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1nccc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C7H3ClF3NO2/c8-4-3(7(9,10)11)1-2-12-5(4)6(13)14/h1-2H,(H,13,14)
• InChIKey: WDORPWNWWOLVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
• IUPAC Traditional name: 3-chloro-4-(trifluoromethyl)pyridine-2-carboxylic acid
• Synonyms: 3-Chloro-4-(trifluoromethyl)-2-pyridinecarboxylic acid

Database IDs

• MDL Number: MFCD14581664
• PubChem SID: 162055535
• PubChem CID: 11470156

CALCULATED PROPERTIES

• Acid pKa: 0.35757872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04957097
• LogD (pH = 7.4): -1.1536453
• Log P: 2.2808998
• Molar Refractivity: 41.5638 cm^3
• Polarizability: 15.352067 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 (dec) °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%