2-(4-bromophenyl)quinoxaline

• ChemBase ID: 140004
• Molecular Formular: C14H9BrN2
• Molecular Mass: 285.13866
• Monoisotopic Mass: 283.9949103
• SMILES: c1ccc2c(c1)ncc(n2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C14H9BrN2/c15-11-7-5-10(6-8-11)14-9-16-12-3-1-2-4-13(12)17-14/h1-9H
• InChIKey: FXKZRBJBUFVFNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)quinoxaline
• IUPAC Traditional name: 2-(4-bromophenyl)quinoxaline
• Synonyms: 2-(4-Bromophenyl)quinoxaline; 2-(4-bromophenyl)quinoxaline; 2-(4-溴苯基)喹喔啉

Database IDs

• CAS Number: 5021-45-4
• MDL Number: MFCD00222258
• PubChem SID: 162234249
• PubChem CID: 762079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.100859
• LogD (pH = 7.4): 4.100906
• Log P: 4.100907
• Molar Refractivity: 69.8374 cm^3
• Polarizability: 29.645084 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-138 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335-H413
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C14H9BrN2

DETAILS

Sigma Aldrich - 700061

Packaging
5 g in glass bottle