(2-chloro-5-methylpyridin-3-yl)boronic acid

• ChemBase ID: 87727
• Molecular Formular: C6H7BClNO2
• Molecular Mass: 171.38928
• Monoisotopic Mass: 171.02583655
• SMILES: n1c(c(cc(c1)C)B(O)O)Cl
• Canonical SMILES: Cc1cnc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C6H7BClNO2/c1-4-2-5(7(10)11)6(8)9-3-4/h2-3,10-11H,1H3
• InChIKey: ZMHWEBDZKPQNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-5-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 2-chloro-5-methylpyridin-3-ylboronic acid
• Synonyms: 2-Chloro-5-methylpyridine-3-boronic acid; 2-Chloro-5-methylpyridine-3-boronic acid; 2-Chloro-5-methylpyridine-3-boronic acid 98%; (2-chloro-5-methyl-3-pyridinyl)boronic acid; 2-氯-5-甲基吡啶-3-硼酸

Database IDs

• CAS Number: 913835-86-6
• MDL Number: MFCD04112563
• PubChem SID: 162074767
• PubChem CID: 2763126

CALCULATED PROPERTIES

• Acid pKa: 8.09102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6826886
• LogD (pH = 7.4): 1.6036509
• Log P: 1.6838
• Molar Refractivity: 39.3539 cm^3
• Polarizability: 16.380507 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118°C; 115-118°C

Safety Information

• Storage Warning: 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%