(6-chloro-4-methylpyridin-3-yl)boronic acid

• ChemBase ID: 67704
• Molecular Formular: C6H7BClNO2
• Molecular Mass: 171.38928
• Monoisotopic Mass: 171.02583655
• SMILES: c1(cc(c(cn1)B(O)O)C)Cl
• Canonical SMILES: OB(c1cnc(cc1C)Cl)O
• InChI: InChI=1S/C6H7BClNO2/c1-4-2-6(8)9-3-5(4)7(10)11/h2-3,10-11H,1H3
• InChIKey: HMDMMWUUIMJRAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-4-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-chloro-4-methylpyridin-3-ylboronic acid
• Synonyms: 2-Chloro-4-methyl-5-pyridineboronic acid; 2-CHLORO-4-METHYLPYRIDINE-5-BORONIC ACID; 5-Borono-2-chloro-4-methylpyridine; 6-Chloro-4-methylpyridine-3-boronic acid 98%

Database IDs

• CAS Number: 913836-08-5
• MDL Number: MFCD07368882
• PubChem SID: 162033439
• PubChem CID: 44119169

CALCULATED PROPERTIES

• Acid pKa: 8.466761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6833205
• LogD (pH = 7.4): 1.6482537
• Log P: 1.6838
• Molar Refractivity: 39.3539 cm^3
• Polarizability: 16.378935 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105-107°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%