2-bromo-3,5-dichloropyridine-4-carboxylic acid

• ChemBase ID: 68023
• Molecular Formular: C6H2BrCl2NO2
• Molecular Mass: 270.89558
• Monoisotopic Mass: 268.86459567
• SMILES: C(=O)(c1c(cnc(c1Cl)Br)Cl)O
• Canonical SMILES: OC(=O)c1c(Cl)cnc(c1Cl)Br
• InChI: InChI=1S/C6H2BrCl2NO2/c7-5-4(9)3(6(11)12)2(8)1-10-5/h1H,(H,11,12)
• InChIKey: DSKHVZJZZXHWPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,5-dichloropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-bromo-3,5-dichloropyridine-4-carboxylic acid
• Synonyms: 2-Bromo-3,5-dichloroisonicotinic acid; 2-bromo-3,5-dichloropyridine-4-carboxylic acid; 2-Bromo-3,5-dichloropyridine-4-carboxylic acid

Database IDs

• CAS Number: 343781-56-6
• MDL Number: MFCD03411637
• PubChem SID: 162033755
• PubChem CID: 2762469

CALCULATED PROPERTIES

• Acid pKa: 3.3520575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4621757
• LogD (pH = 7.4): -0.81902266
• Log P: 2.5955203
• Molar Refractivity: 49.2319 cm^3
• Polarizability: 18.967072 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%