3-bromo-5-chloropyridine-2-carboxylic acid

• ChemBase ID: 39575
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(c(cc(cn1)Cl)Br)C(=O)O
• Canonical SMILES: Clc1cnc(c(c1)Br)C(=O)O
• InChI: InChI=1S/C6H3BrClNO2/c7-4-1-3(8)2-9-5(4)6(10)11/h1-2H,(H,10,11)
• InChIKey: IUWXGYGVXBPNHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-chloropyridine-2-carboxylic acid
• IUPAC Traditional name: 3-bromo-5-chloropyridine-2-carboxylic acid
• Synonyms: 3-Bromo-5-chloropyridine-2-carboxylic acid; 3-Bromo-2-carboxy-5-chloropyridine; 3-Bromo-5-chloropicolinic acid

Database IDs

• CAS Number: 1189513-50-5
• MDL Number: MFCD12827551
• PubChem SID: 161002882
• PubChem CID: 45933812

CALCULATED PROPERTIES

• Acid pKa: 3.361537
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.02452114
• LogD (pH = 7.4): -1.2460594
• Log P: 2.171804
• Molar Refractivity: 43.2129 cm^3
• Polarizability: 16.857782 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%