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

• ChemBase ID: 32076
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(c(ncc(c1)Br)Cl)C(=O)O
• Canonical SMILES: Brc1cnc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C6H3BrClNO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H,10,11)
• InChIKey: UKNYSJCAGUXDOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-2-chloropyridine-3-carboxylic acid
• Synonyms: 5-Bromo-2-chloropyridine-3-carboxylic acid; 5-Bromo-3-carboxy-2-chloropyridine; 5-Bromo-2-chloronicotinic acid 97%; 5-Bromo-2-chloronicotinic acid; 5-bromo-2-chloropyridine-3-carboxylic acid

Database IDs

• CAS Number: 29241-65-4
• MDL Number: MFCD03844847
• PubChem SID: 160995383
• PubChem CID: 2763342

CALCULATED PROPERTIES

• Acid pKa: 3.592407
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.103443585
• LogD (pH = 7.4): -1.3395454
• Log P: 2.0061307
• Molar Refractivity: 44.6462 cm^3
• Polarizability: 16.902802 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-174°C; 173 - 176 °C
• Hydrophobicity(logP): 1.833

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%; 98%