(5-bromo-2-chloropyridin-4-yl)boronic acid

• ChemBase ID: 286841
• Molecular Formular: C5H4BBrClNO2
• Molecular Mass: 236.25876
• Monoisotopic Mass: 234.92069845
• SMILES: Clc1ncc(Br)c(B(O)O)c1
• Canonical SMILES: Clc1ncc(c(c1)B(O)O)Br
• InChI: InChI=1S/C5H4BBrClNO2/c7-4-2-9-5(8)1-3(4)6(10)11/h1-2,10-11H
• InChIKey: MGZZMCLHPCQEIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-chloropyridin-4-yl)boronic acid
• IUPAC Traditional name: 5-bromo-2-chloropyridin-4-ylboronic acid
• Synonyms: (5-Bromo-2-chloropyridin-4-yl)boronic acid; 5-Bromo-2-chloropyridine-4-boronic acid; 5-BROMO-2-CHLORO-4-PYRIDINEBORONIC ACID; 5-溴-2-氯吡啶-4-硼酸

Database IDs

• CAS Number: 871329-63-4
• MDL Number: MFCD07783852
• PubChem SID: 180672372
• PubChem CID: 44886918

CALCULATED PROPERTIES

• Acid pKa: 8.187958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.007515
• LogD (pH = 7.4): 1.9431589
• Log P: 2.0084
• Molar Refractivity: 41.9355 cm^3
• Polarizability: 17.641382 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 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: 96%; 97%