1-(benzyloxy)-4-nitrobenzene

• ChemBase ID: 91148
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: O(c1ccc(cc1)[N+](=O)[O-])Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: YOVUXLHIVNBVKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-nitrobenzene
• IUPAC Traditional name: 1-(benzyloxy)-4-nitrobenzene
• Synonyms: 1-Benzyloxy-4-nitrobenzene; P-BENZOXYNITROBENZENE; 1-(benzyloxy)-4-nitrobenzene

Database IDs

• CAS Number: 1145-76-2; 5107-52-8
• MDL Number: MFCD00024672
• PubChem SID: 162077852
• PubChem CID: 70842

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.480032
• LogD (pH = 7.4): 3.480032
• Log P: 3.480032
• Molar Refractivity: 64.4585 cm^3
• Polarizability: 24.2906 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 3.872

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05222464

MP Biomedicals Rare Chemical collection