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

• ChemBase ID: 161840
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(ccc(cc1[N+](=O)[O-])OCc1ccccc1)C
• Canonical SMILES: [O-][N+](=O)c1cc(OCc2ccccc2)ccc1C
• InChI: InChI=1S/C14H13NO3/c1-11-7-8-13(9-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: DGMVXGHRFDVQHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1-methyl-2-nitrobenzene
• IUPAC Traditional name: 4-(benzyloxy)-1-methyl-2-nitrobenzene
• Synonyms: 1-Methyl-2-nitro-4-(phenylmethoxy)benzene; benzyl 3-Nitro-p-tolyl Ether; 4-Benzyloxy-2-nitrotoluene

Database IDs

• CAS Number: 24239-67-6
• PubChem SID: 162255975
• PubChem CID: 2801507

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9934533
• LogD (pH = 7.4): 3.9934533
• Log P: 3.9934533
• Molar Refractivity: 68.4955 cm^3
• Polarizability: 26.05609 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF
• Apperance: Pale Yellow Crystalline Solid
• Melting Point: 60-62°C

Product Information

• Purity: 98%