1-(4-bromophenoxymethyl)-4-nitrobenzene

• ChemBase ID: 250908
• Molecular Formular: C13H10BrNO3
• Molecular Mass: 308.1274
• Monoisotopic Mass: 306.98440519
• SMILES: [N+](=O)(c1ccc(COc2ccc(Br)cc2)cc1)[O-]
• Canonical SMILES: Brc1ccc(cc1)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10BrNO3/c14-11-3-7-13(8-4-11)18-9-10-1-5-12(6-2-10)15(16)17/h1-8H,9H2
• InChIKey: DNUWJQWWGBYZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenoxymethyl)-4-nitrobenzene
• IUPAC Traditional name: 1-(4-bromophenoxymethyl)-4-nitrobenzene
• Synonyms: 1-bromo-4-[(4-nitrobenzyl)oxy]benzene

Database IDs

• MDL Number: MFCD03999068
• PubChem SID: 164306818
• PubChem CID: 242757

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: 27.121166 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.575

Product Information

• Purity: 95%