5-bromoquinoxaline

• ChemBase ID: 78092
• Molecular Formular: C8H5BrN2
• Molecular Mass: 209.0427
• Monoisotopic Mass: 207.96361017
• SMILES: n1ccnc2c(cccc12)Br
• Canonical SMILES: Brc1cccc2c1nccn2
• InChI: InChI=1S/C8H5BrN2/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-5H
• InChIKey: UJEGBESUCWOWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoquinoxaline
• IUPAC Traditional name: 5-bromoquinoxaline
• Synonyms: 5-Bromo-1,4-benzodiazine; 5-Bromoquinoxaline

Database IDs

• CAS Number: 76982-23-5
• MDL Number: MFCD02181615
• PubChem SID: 162042916
• PubChem CID: 610437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0678198
• LogD (pH = 7.4): 2.0678308
• Log P: 2.067831
• Molar Refractivity: 45.0732 cm^3
• Polarizability: 18.77284 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-67°C

Safety Information

• Storage Warning: Harmful/Corrosive/Light Sensitive

Product Information

• Purity: 95+%