2-chloro-5-(trifluoromethyl)pyridine-3,4-dicarboxylic acid

• ChemBase ID: 98404
• Molecular Formular: C8H3ClF3NO4
• Molecular Mass: 269.5619296
• Monoisotopic Mass: 268.97026992
• SMILES: n1c(c(c(c(c1)C(F)(F)F)C(=O)O)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1c(C(=O)O)c(Cl)ncc1C(F)(F)F
• InChI: InChI=1S/C8H3ClF3NO4/c9-5-4(7(16)17)3(6(14)15)2(1-13-5)8(10,11)12/h1H,(H,14,15)(H,16,17)
• InChIKey: RPVDIEAEQRAQRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(trifluoromethyl)pyridine-3,4-dicarboxylic acid
• IUPAC Traditional name: 2-chloro-5-(trifluoromethyl)pyridine-3,4-dicarboxylic acid
• Synonyms: 2-Chloro-5-(trifluoromethyl)pyridine-3,4-dicarboxylic acid

Database IDs

• MDL Number: MFCD01862024
• PubChem SID: 162084839
• PubChem CID: 2778416

CALCULATED PROPERTIES

• Acid pKa: 3.5579157
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7573256
• LogD (pH = 7.4): -3.937954
• Log P: 1.7728095
• Molar Refractivity: 50.2533 cm^3
• Polarizability: 17.965351 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant