1-methoxy-4-nitro-2-phenylbenzene

• ChemBase ID: 812667
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: COc1c(cc(cc1)[N+](=O)[O-])c1ccccc1
• Canonical SMILES: COc1ccc(cc1c1ccccc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H11NO3/c1-17-13-8-7-11(14(15)16)9-12(13)10-5-3-2-4-6-10/h2-9H,1H3
• InChIKey: DFVBQSMLKLCRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-nitro-2-phenylbenzene
• IUPAC Traditional name: 1-methoxy-4-nitro-2-phenylbenzene
• Synonyms: 2-PHENYL-4-NITRO-ANISOLE

Database IDs

• CAS Number: 15854-75-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.402784
• LogD (pH = 7.4): 3.402784
• Log P: 3.402784
• Molar Refractivity: 63.9779 cm^3
• Polarizability: 25.65266 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%