2-chloro-7-nitroquinoxaline

• ChemBase ID: 61573
• Molecular Formular: C8H4ClN3O2
• Molecular Mass: 209.58926
• Monoisotopic Mass: 208.99920406
• SMILES: [N+](=O)(c1cc2nc(cnc2cc1)Cl)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc2nc(Cl)cnc2cc1
• InChI: InChI=1S/C8H4ClN3O2/c9-8-4-10-6-2-1-5(12(13)14)3-7(6)11-8/h1-4H
• InChIKey: DCWHGXURAAYUEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-7-nitroquinoxaline
• IUPAC Traditional name: 2-chloro-7-nitroquinoxaline
• Synonyms: 2-Chloro-7-nitroquinoxaline

Database IDs

• CAS Number: 55686-94-7
• MDL Number: MFCD00033669
• PubChem SID: 162027314
• PubChem CID: 4054780

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.063284
• LogD (pH = 7.4): 2.0632844
• Log P: 2.0632844
• Molar Refractivity: 49.637 cm^3
• Polarizability: 19.90377 Å^3
• Polar Surface Area: 68.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187 °C; 185-187°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%