2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxylic acid

• ChemBase ID: 42825
• Molecular Formular: C7H2Cl2F3NO2
• Molecular Mass: 259.9974896
• Monoisotopic Mass: 258.94146833
• SMILES: c1(c(C(F)(F)F)cnc(c1Cl)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1c(Cl)c(Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C7H2Cl2F3NO2/c8-4-3(6(14)15)2(7(10,11)12)1-13-5(4)9/h1H,(H,14,15)
• InChIKey: WCIZQAPCTNIIGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxylic acid
• IUPAC Traditional name: 2,3-dichloro-5-(trifluoromethyl)pyridine-4-carboxylic acid
• Synonyms: 2,3-Dichloro-5-(trifluoromethyl)isonicotinic acid

Database IDs

• MDL Number: MFCD12025872
• PubChem SID: 162047588
• PubChem CID: 40148068

CALCULATED PROPERTIES

• Acid pKa: 3.3481266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.582181
• LogD (pH = 7.4): -0.6961823
• Log P: 2.7192714
• Molar Refractivity: 47.8019 cm^3
• Polarizability: 17.436357 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 193 °C; 192-193°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%