(5-bromo-2-chloropyridin-3-yl)boronic acid

• ChemBase ID: 83056
• Molecular Formular: C5H4BBrClNO2
• Molecular Mass: 236.25876
• Monoisotopic Mass: 234.92069845
• SMILES: n1c(c(cc(c1)Br)B(O)O)Cl
• Canonical SMILES: Brc1cnc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C5H4BBrClNO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2,10-11H
• InChIKey: VDOTXMKSABQXLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-2-chloropyridin-3-yl)boronic acid
• IUPAC Traditional name: 5-bromo-2-chloropyridin-3-ylboronic acid
• Synonyms: 5-Bromo-2-chloropyridine-3-boronic acid; (5-Bromo-2-chloropyridin-3-yl)boronic acid; 5-Bromo-2-chloropyridine-3-boronic acid; 5-溴-2-氯吡啶-3-硼酸

Database IDs

• CAS Number: 1072944-19-4
• MDL Number: MFCD09037486
• PubChem SID: 162070175
• PubChem CID: 44118828

CALCULATED PROPERTIES

• Acid pKa: 7.9947586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0070198
• LogD (pH = 7.4): 1.9104435
• Log P: 2.0084
• Molar Refractivity: 41.9355 cm^3
• Polarizability: 17.648685 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 95%; 95+%