5-bromo-6-chloropyridine-3-carboxylic acid

• ChemBase ID: 19120
• Molecular Formular: C6H3BrClNO2
• Molecular Mass: 236.45052
• Monoisotopic Mass: 234.90356802
• SMILES: c1(C(=O)O)cc(c(nc1)Cl)Br
• Canonical SMILES: OC(=O)c1cnc(c(c1)Br)Cl
• InChI: InChI=1S/C6H3BrClNO2/c7-4-1-3(6(10)11)2-9-5(4)8/h1-2H,(H,10,11)
• InChIKey: DXEUARPQHJXMII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-6-chloropyridine-3-carboxylic acid
• IUPAC Traditional name: 5-bromo-6-chloropyridine-3-carboxylic acid
• Synonyms: 5-Bromo-6-chloropyridine-3-carboxylic acid; 5-Bromo-6-chloronicotinic acid 97%; 5-Bromo-6-chloronicotinic acid; 5-Bromo-6-chloronicotinic acid; 5-Bromo-6-chloro-nicotinic acid; 5-溴-6-氯烟酸

Database IDs

• CAS Number: 29241-62-1
• MDL Number: MFCD01927098
• PubChem SID: 160982427
• PubChem CID: 285433

CALCULATED PROPERTIES

• Acid pKa: 3.7182343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22493781
• LogD (pH = 7.4): -1.2919055
• Log P: 2.0061307
• Molar Refractivity: 44.6462 cm^3
• Polarizability: 16.904232 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168 °C; 166-168°C; 170-173°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 96%; 97%; 98%