(5-chloropyridin-2-yl)boronic acid

• ChemBase ID: 32057
• Molecular Formular: C5H5BClNO2
• Molecular Mass: 157.3627
• Monoisotopic Mass: 157.01018649
• SMILES: c1(cnc(cc1)B(O)O)Cl
• Canonical SMILES: Clc1ccc(nc1)B(O)O
• InChI: InChI=1S/C5H5BClNO2/c7-4-1-2-5(6(9)10)8-3-4/h1-3,9-10H
• InChIKey: JEGHCYRKSUGHJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloropyridin-2-yl)boronic acid
• IUPAC Traditional name: 5-chloropyridin-2-ylboronic acid
• Synonyms: 5-Chloro-2-pyridineboronic acid; 5-Chloropyridine-2-boronic acid; 5-Chloropyridine-2-boronic acid; 2-Borono-5-chloropyridine; 5-氯吡啶-2-硼酸

Database IDs

• CAS Number: 652148-91-9
• MDL Number: MFCD07368862
• PubChem SID: 160995364
• PubChem CID: 22832086

CALCULATED PROPERTIES

• Acid pKa: 8.007637
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5431579
• LogD (pH = 7.4): 1.4491261
• Log P: 1.5445
• Molar Refractivity: 33.5649 cm^3
• Polarizability: 14.584599 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• 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: 96%; 98%