5-(3,4-dichlorophenyl)pyridine-3-carboxylic acid

• ChemBase ID: 290933
• Molecular Formular: C12H7Cl2NO2
• Molecular Mass: 268.09548
• Monoisotopic Mass: 266.98538383
• SMILES: O=C(O)c1cncc(c2ccc(Cl)c(Cl)c2)c1
• Canonical SMILES: OC(=O)c1cncc(c1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C12H7Cl2NO2/c13-10-2-1-7(4-11(10)14)8-3-9(12(16)17)6-15-5-8/h1-6H,(H,16,17)
• InChIKey: ZZEBDRFZANYEQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,4-dichlorophenyl)pyridine-3-carboxylic acid
• IUPAC Traditional name: 5-(3,4-dichlorophenyl)pyridine-3-carboxylic acid
• Synonyms: 5-(3,4-Dichlorophenyl)nicotinic acid

Database IDs

• CAS Number: 926255-89-2
• PubChem SID: 180676464
• PubChem CID: 16768905

CALCULATED PROPERTIES

• Acid pKa: 3.97442
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4968818
• LogD (pH = 7.4): -0.023196505
• Log P: 2.877967
• Molar Refractivity: 65.9031 cm^3
• Polarizability: 26.482977 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%