2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase ID: 43624
• Molecular Formular: C7H2Cl2F3NO2
• Molecular Mass: 259.9974896
• Monoisotopic Mass: 258.94146833
• SMILES: c1(c(C(F)(F)F)cc(nc1Cl)Cl)C(=O)O
• Canonical SMILES: Clc1nc(Cl)c(c(c1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C7H2Cl2F3NO2/c8-3-1-2(7(10,11)12)4(6(14)15)5(9)13-3/h1H,(H,14,15)
• InChIKey: PZBCYMXYIZQNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2,6-dichloro-4-(trifluoromethyl)pyridine-3-carboxylic acid
• Synonyms: 2,6-Dichloro-4-(trifluoromethyl)pyridine-3-carboxylic acid; 3-Carboxy-2,6-dichloro-4-(trifluoromethyl)pyridine; 2,6-Dichloro-4-(trifluoromethyl)nicotinic acid

Database IDs

• CAS Number: 503437-19-2
• MDL Number: MFCD06208180
• PubChem SID: 162048387
• PubChem CID: 21948196

CALCULATED PROPERTIES

• Acid pKa: 3.5068552
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95436543
• LogD (pH = 7.4): -0.43387833
• Log P: 2.9394486
• Molar Refractivity: 48.8632 cm^3
• Polarizability: 17.456583 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 80 °C; 79-80°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%