(2-bromoquinolin-3-yl)boronic acid

• ChemBase ID: 302692
• Molecular Formular: C9H7BBrNO2
• Molecular Mass: 251.87238
• Monoisotopic Mass: 250.97532087
• SMILES: B(c1cc2ccccc2nc1Br)(O)O
• Canonical SMILES: OB(c1cc2ccccc2nc1Br)O
• InChI: InChI=1S/C9H7BBrNO2/c11-9-7(10(13)14)5-6-3-1-2-4-8(6)12-9/h1-5,13-14H
• InChIKey: RUDILYIFXMOEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-bromoquinolin-3-yl)boronic acid
• IUPAC Traditional name: 2-bromoquinolin-3-ylboronic acid
• Synonyms: 2-Bromoquinoline-3-boronic acid; 2-BROMOQUINOLINE-3-BORONIC ACID; 2-溴喹啉-3-硼酸

Database IDs

• CAS Number: 745784-05-8
• MDL Number: MFCD05664125

CALCULATED PROPERTIES

• Acid pKa: 8.172051
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9175808
• LogD (pH = 7.4): 2.8510003
• Log P: 2.9185
• Molar Refractivity: 52.9898 cm^3
• Polarizability: 22.927923 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-147°C

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: 97%; 98%