5,8-dibromoquinoxaline

• ChemBase ID: 144406
• Molecular Formular: C8H4Br2N2
• Molecular Mass: 287.93876
• Monoisotopic Mass: 285.87412214
• SMILES: c1cc(c2c(c1Br)nccn2)Br
• Canonical SMILES: Brc1ccc(c2c1nccn2)Br
• InChI: InChI=1S/C8H4Br2N2/c9-5-1-2-6(10)8-7(5)11-3-4-12-8/h1-4H
• InChIKey: ZPZBXKVJNVNNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dibromoquinoxaline
• IUPAC Traditional name: 5,8-dibromoquinoxaline
• Synonyms: 5,8-Dibromoquinoxaline

Database IDs

• CAS Number: 148231-12-3
• MDL Number: MFCD18448005
• PubChem SID: 162238621
• PubChem CID: 11514763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8365827
• LogD (pH = 7.4): 2.8365836
• Log P: 2.8365836
• Molar Refractivity: 52.696 cm^3
• Polarizability: 21.766119 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-203 °C (dec.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-37/38-41
• Safety Statements: 26-39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H318-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H4Br2N2

DETAILS

Sigma Aldrich - 735302

Packaging
1 g in glass bottle