6-bromoquinoxaline

• ChemBase ID: 64356
• Molecular Formular: C8H5BrN2
• Molecular Mass: 209.0427
• Monoisotopic Mass: 207.96361017
• SMILES: c12cc(ccc2nccn1)Br
• Canonical SMILES: Brc1ccc2c(c1)nccn2
• InChI: InChI=1S/C8H5BrN2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-5H
• InChIKey: NOYFLUFQGFNMRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromoquinoxaline
• IUPAC Traditional name: 6-bromoquinoxaline
• Synonyms: 6-Bromoquinoxaline; 6-Bromoquinoxaline; 6-溴喹喔啉

Database IDs

• CAS Number: 50998-17-9
• MDL Number: MFCD00837757
• PubChem SID: 162030095
• PubChem CID: 610939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.067817
• LogD (pH = 7.4): 2.0678308
• Log P: 2.067831
• Molar Refractivity: 45.0732 cm^3
• Polarizability: 18.7644 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-53 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C8H5BrN2

DETAILS

Sigma Aldrich - 698741

Packaging
1, 5 g in glass bottle