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

• ChemBase ID: 301934
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: Cc1cc(ccc1[N+](=O)[O-])OCc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)OCc1ccccc1
• InChI: InChI=1S/C14H13NO3/c1-11-9-13(7-8-14(11)15(16)17)18-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: PBAXHOUGHZKSRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-2-methyl-1-nitrobenzene
• IUPAC Traditional name: 4-(benzyloxy)-2-methyl-1-nitrobenzene
• Synonyms: 5-Benzyloxy-2-nitrotoluene; 5-苄氧基-2-硝基甲苯

Database IDs

• CAS Number: 22424-58-4
• EC Number: 244-988-3
• MDL Number: MFCD00024269
• Beilstein Number: 1978227

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: 26.056091 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-70°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%