(4-chloropyridin-3-yl)boronic acid

• ChemBase ID: 88107
• Molecular Formular: C5H5BClNO2
• Molecular Mass: 157.3627
• Monoisotopic Mass: 157.01018649
• SMILES: n1cc(c(cc1)Cl)B(O)O
• Canonical SMILES: OB(c1cnccc1Cl)O
• InChI: InChI=1S/C5H5BClNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3,9-10H
• InChIKey: IMEPMEDDZNANPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloropyridin-3-yl)boronic acid
• IUPAC Traditional name: 4-chloropyridin-3-ylboronic acid
• Synonyms: 3-Borono-4-chloropyridine; 4-Chloropyridine-3-boronic acid; 4-Chloropyridine-3-boronic acid; 4-氯吡啶-3-硼酸

Database IDs

• CAS Number: 452972-10-0
• MDL Number: MFCD06801679
• PubChem SID: 162075146
• PubChem CID: 12067059

CALCULATED PROPERTIES

• Acid pKa: 8.050684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84335834
• LogD (pH = 7.4): 0.75865424
• Log P: 0.8459
• Molar Refractivity: 33.2514 cm^3
• Polarizability: 14.574154 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69.3-69.7°C

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon
• 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: 98%