5-bromo-2-chloropyridine-4-carboxylic acid

• ChemBase ID: 21433
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(cc(c(cn1)Br)C(=O)O)Cl
• Canonical SMILES: Clc1ncc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C6H3BrClNO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2H,(H,10,11)
• InChIKey: YRPRNBZLQPBYDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridine-4-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-chloropyridine-4-carboxylic acid
• Synonyms: 5-bromo-2-chloroisonicotinic acid; 5-Bromo-2-chloropyridine-4-carboxylic acid; 5-Bromo-2-chloroisonicotinic acid 97%; 5-Bromo-2-chloropyridine-4-carboxylic acid

Database IDs

• CAS Number: 886365-31-7
• MDL Number: MFCD07375114
• PubChem SID: 160984740
• PubChem CID: 20137907

CALCULATED PROPERTIES

• Acid pKa: 3.4800692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.00469764
• LogD (pH = 7.4): -1.3751118
• Log P: 2.0061307
• Molar Refractivity: 44.6462 cm^3
• Polarizability: 16.890184 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-224°C; 239 - 241 (dec) °C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 98%