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

• ChemBase ID: 88888
• Molecular Formular: C5H4BBrClNO2
• Molecular Mass: 236.25876
• Monoisotopic Mass: 234.92069845
• SMILES: n1ccc(c(c1Cl)Br)B(O)O
• Canonical SMILES: OB(c1ccnc(c1Br)Cl)O
• InChI: InChI=1S/C5H4BBrClNO2/c7-4-3(6(10)11)1-2-9-5(4)8/h1-2,10-11H
• InChIKey: FHSDUAXKXSMERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-2-chloropyridin-4-yl)boronic acid
• IUPAC Traditional name: 3-bromo-2-chloropyridin-4-ylboronic acid
• Synonyms: 3-Bromo-2-chloropyridine-4-boronic acid; 3-Bromo-2-chloropyridine-4-boronic acid; 3-溴-2-氯吡啶-4-硼酸

Database IDs

• MDL Number: MFCD08458470
• PubChem SID: 162104695
• PubChem CID: 44119559

CALCULATED PROPERTIES

• Acid pKa: 8.190569
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0075202
• LogD (pH = 7.4): 1.9435222
• Log P: 2.0084
• Molar Refractivity: 41.9355 cm^3
• Polarizability: 17.655981 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 170°C dec.

Safety Information

• Storage Warning: Irritant
• 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: 97%