(6-chloro-2-methylpyridin-3-yl)boronic acid

• ChemBase ID: 71377
• Molecular Formular: C6H7BClNO2
• Molecular Mass: 171.38928
• Monoisotopic Mass: 171.02583655
• SMILES: c1(c(ccc(n1)Cl)B(O)O)C
• Canonical SMILES: OB(c1ccc(nc1C)Cl)O
• InChI: InChI=1S/C6H7BClNO2/c1-4-5(7(10)11)2-3-6(8)9-4/h2-3,10-11H,1H3
• InChIKey: WEKRUIAZOLIAOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-2-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-chloro-2-methylpyridin-3-ylboronic acid
• Synonyms: 6-Chloro-2-methylpyridine-3-boronic acid; 6-Chloro-2-methylpyridine-3-boronic acid; 6-Chloro-2-methylpyridine-3-boronic acid 98%; 6-氯-2-甲基吡啶-3-硼酸

Database IDs

• CAS Number: 913836-15-4
• MDL Number: MFCD07368875
• PubChem SID: 162036967
• PubChem CID: 44119152

CALCULATED PROPERTIES

• Acid pKa: 8.495382
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3867517
• LogD (pH = 7.4): 1.3538364
• Log P: 1.3872
• Molar Refractivity: 38.9042 cm^3
• Polarizability: 16.380337 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C; 154-156°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• 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%