1-nitro-4-(phenoxymethyl)benzene

• ChemBase ID: 250909
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: [N+](=O)(c1ccc(COc2ccccc2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)COc1ccccc1
• InChI: InChI=1S/C13H11NO3/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2
• InChIKey: BKSDFYLOSRTHTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro-4-(phenoxymethyl)benzene
• IUPAC Traditional name: 1-nitro-4-(phenoxymethyl)benzene
• Synonyms: 1-nitro-4-(phenoxymethyl)benzene

Database IDs

• MDL Number: MFCD00024778
• PubChem SID: 164306819
• PubChem CID: 99674

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: 24.290653 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87 - 89°C
• Hydrophobicity(logP): 3.572

Product Information

• Purity: 95%