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

• ChemBase ID: 291268
• Molecular Formular: C6H7BBrNO2
• Molecular Mass: 215.84028
• Monoisotopic Mass: 214.97532087
• SMILES: Cc1nc(Br)ccc1B(O)O
• Canonical SMILES: OB(c1ccc(nc1C)Br)O
• InChI: InChI=1S/C6H7BBrNO2/c1-4-5(7(10)11)2-3-6(8)9-4/h2-3,10-11H,1H3
• InChIKey: NXLYPZNXELJJDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-bromo-2-methylpyridin-3-yl)boronic acid
• IUPAC Traditional name: 6-bromo-2-methylpyridin-3-ylboronic acid
• Synonyms: (6-Bromo-2-methylpyridin-3-yl)boronic acid; 6-Bromo-2-methylpyridine-3-boronic acid; 6-溴-2-甲基吡啶-3-硼酸

Database IDs

• CAS Number: 1072944-22-9
• MDL Number: MFCD09037490
• PubChem SID: 180676799
• PubChem CID: 44755185

CALCULATED PROPERTIES

• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.448908
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6872947
• LogD (pH = 7.4): 1.650824
• Log P: 1.6878
• Molar Refractivity: 41.5031 cm^3
• Polarizability: 17.367075 Å^3

PROPERTIES

Physical Property

• Melting Point: ca 170°C dec.

Safety Information

• 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: 95%; 95+%