2-bromoquinoxaline

• ChemBase ID: 61740
• Molecular Formular: C8H5BrN2
• Molecular Mass: 209.0427
• Monoisotopic Mass: 207.96361017
• SMILES: n1c(cnc2c1cccc2)Br
• Canonical SMILES: Brc1cnc2c(n1)cccc2
• InChI: InChI=1S/C8H5BrN2/c9-8-5-10-6-3-1-2-4-7(6)11-8/h1-5H
• InChIKey: XVKLMYQMVPHUPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromoquinoxaline
• IUPAC Traditional name: 2-bromoquinoxaline
• Synonyms: 2-Bromoquinoxaline; 2-Bromo-quinoxaline

Database IDs

• CAS Number: 36856-91-4
• MDL Number: MFCD07368206
• PubChem SID: 162027481
• PubChem CID: 582225

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2733474
• LogD (pH = 7.4): 2.2733529
• Log P: 2.273353
• Molar Refractivity: 45.9154 cm^3
• Polarizability: 18.82479 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C; 60 - 61 °C; 60-61°C
• Hydrophobicity(logP): 2.183

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 96%; 98%