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

• ChemBase ID: 161692
• Molecular Formular: C13H10BrNO3
• Molecular Mass: 308.1274
• Monoisotopic Mass: 306.98440519
• SMILES: c1cc(cc(c1[N+](=O)[O-])Br)OCc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1Br)OCc1ccccc1
• InChI: InChI=1S/C13H10BrNO3/c14-12-8-11(6-7-13(12)15(16)17)18-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: GMVGSGXEYKPCSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-bromo-1-nitrobenzene
• IUPAC Traditional name: 4-(benzyloxy)-2-bromo-1-nitrobenzene
• Synonyms: 2-Bromo-1-nitro-4-(phenylmethoxy)-benzene; 4-Benzyloxy-2-bromonitrobenzene

Database IDs

• CAS Number: 165190-62-5
• PubChem SID: 162255827
• PubChem CID: 25067394

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: 72.0813 cm^3
• Polarizability: 27.128435 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true