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

• ChemBase ID: 50863
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1cnc(c(c1C(=O)O)Br)Cl
• Canonical SMILES: OC(=O)c1ccnc(c1Br)Cl
• InChI: InChI=1S/C6H3BrClNO2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2H,(H,10,11)
• InChIKey: CBDQVZVCRLQAOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1214323-32-6
• MDL Number: MFCD13185793
• PubChem SID: 162055626
• PubChem CID: 52911241

CALCULATED PROPERTIES

• Acid pKa: 3.4799182
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0048431773
• LogD (pH = 7.4): -1.3751557
• Log P: 2.0061307
• Molar Refractivity: 44.6462 cm^3
• Polarizability: 16.904556 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: 98%