1-(benzyloxy)-4-bromo-2-nitrobenzene

• ChemBase ID: 309871
• Molecular Formular: C13H10BrNO3
• Molecular Mass: 308.1274
• Monoisotopic Mass: 306.98440519
• SMILES: [N+](=O)(c1cc(ccc1OCc1ccccc1)Br)[O-]
• Canonical SMILES: Brc1ccc(c(c1)[N+](=O)[O-])OCc1ccccc1
• InChI: InChI=1S/C13H10BrNO3/c14-11-6-7-13(12(8-11)15(16)17)18-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: HUELJXGNXNSEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-bromo-2-nitrobenzene
• IUPAC Traditional name: 1-(benzyloxy)-4-bromo-2-nitrobenzene
• Synonyms: 1-(benzyloxy)-4-bromo-2-nitrobenzene

Database IDs

• CAS Number: 383868-64-2
• MDL Number: MFCD13476870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2487845
• LogD (pH = 7.4): 4.2487845
• Log P: 4.2487845
• Molar Refractivity: 71.0771 cm^3
• Polarizability: 27.124836 Å^3
• Polar Surface Area: 52.37 Å^2