4-bromo-7-nitroquinoline

• ChemBase ID: 67762
• Molecular Formular: C9H5BrN2O2
• Molecular Mass: 253.0522
• Monoisotopic Mass: 251.95343941
• SMILES: n1ccc(c2ccc(cc12)[N+](=O)[O-])Br
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nccc2Br
• InChI: InChI=1S/C9H5BrN2O2/c10-8-3-4-11-9-5-6(12(13)14)1-2-7(8)9/h1-5H
• InChIKey: YYOHOYWWIXLLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-7-nitroquinoline
• IUPAC Traditional name: 4-bromo-7-nitroquinoline
• Synonyms: 4-Bromo-7-nitroquinoline

Database IDs

• CAS Number: 933486-43-2
• MDL Number: MFCD08688608
• PubChem SID: 162033497
• PubChem CID: 16112707

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.839635
• LogD (pH = 7.4): 2.8396373
• Log P: 2.8396373
• Molar Refractivity: 53.9226 cm^3
• Polarizability: 21.61914 Å^3
• Polar Surface Area: 56.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%