2-(bromomethyl)-3-phenylquinoxaline

• ChemBase ID: 298023
• Molecular Formular: C15H11BrN2
• Molecular Mass: 299.16524
• Monoisotopic Mass: 298.01056036
• SMILES: BrCc1nc2ccccc2nc1c1ccccc1
• Canonical SMILES: BrCc1nc2ccccc2nc1c1ccccc1
• InChI: InChI=1S/C15H11BrN2/c16-10-14-15(11-6-2-1-3-7-11)18-13-9-5-4-8-12(13)17-14/h1-9H,10H2
• InChIKey: RGYVOHRXVDZMRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-3-phenylquinoxaline
• IUPAC Traditional name: 2-(bromomethyl)-3-phenylquinoxaline
• Synonyms: 2-Bromomethyl-3-phenylquinoxaline; 2-溴甲基-3-苯基喹恶啉

Database IDs

• MDL Number: MFCD16658849
• PubChem SID: 180683554
• PubChem CID: 14474541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.186347
• LogD (pH = 7.4): 4.186363
• Log P: 4.186363
• Molar Refractivity: 74.5428 cm^3
• Polarizability: 31.38893 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-104°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%