1-(benzyloxy)-2-methoxy-4-methyl-5-nitrobenzene

• ChemBase ID: 161804
• Molecular Formular: C15H15NO4
• Molecular Mass: 273.2839
• Monoisotopic Mass: 273.10010797
• SMILES: c1(c(cc(c(c1)[N+](=O)[O-])C)OC)OCc1ccccc1
• Canonical SMILES: COc1cc(C)c(cc1OCc1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C15H15NO4/c1-11-8-14(19-2)15(9-13(11)16(17)18)20-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
• InChIKey: LBLJFBODCWOVTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-2-methoxy-4-methyl-5-nitrobenzene
• IUPAC Traditional name: 1-(benzyloxy)-2-methoxy-4-methyl-5-nitrobenzene
• Synonyms: 1-Methoxy-5-methyl-4-nitro-2-(phenylmethoxy)benzene; 4-Benzyloxy-5-methoxy-2-nitrotoluene

Database IDs

• CAS Number: 121086-26-8
• PubChem SID: 162255939
• PubChem CID: 3660160

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.835782
• LogD (pH = 7.4): 3.835782
• Log P: 3.835782
• Molar Refractivity: 75.9629 cm^3
• Polarizability: 28.585644 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: Yellow Needles
• Melting Point: 122-124°C

DETAILS

Toronto Research Chemicals - B286500

A substituted nitrotoluene.