2-bromo-3-chloropyridine-4-carboxylic acid

• ChemBase ID: 51067
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(c(c(ccn1)C(=O)O)Cl)Br
• Canonical SMILES: OC(=O)c1ccnc(c1Cl)Br
• InChI: InChI=1S/C6H3BrClNO2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2H,(H,10,11)
• InChIKey: GWSHXCWLVTUTEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-chloropyridine-4-carboxylic acid
• IUPAC Traditional name: 2-bromo-3-chloropyridine-4-carboxylic acid
• Synonyms: 2-Bromo-3-chloropyridine-4-carboxylic acid

Database IDs

• CAS Number: 1214377-39-5
• MDL Number: MFCD13185789
• PubChem SID: 162055830
• PubChem CID: 53409109

CALCULATED PROPERTIES

• Acid pKa: 3.467892
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.031046897
• LogD (pH = 7.4): -1.3932531
• Log P: 1.9914756
• Molar Refractivity: 44.4271 cm^3
• Polarizability: 16.922789 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%; 98%