1-methoxy-2-nitro-4-phenylbenzene

• ChemBase ID: 10633
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: c1cccc(c1)c1cc(c(cc1)OC)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C13H11NO3/c1-17-13-8-7-11(9-12(13)14(15)16)10-5-3-2-4-6-10/h2-9H,1H3
• InChIKey: HVYOIIIEAVPMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-2-nitro-4-phenylbenzene
• IUPAC Traditional name: 1-methoxy-2-nitro-4-phenylbenzene
• Synonyms: 4-Methoxy-3-nitrobiphenyl

Database IDs

• CAS Number: 15854-73-6
• MDL Number: MFCD00191554
• PubChem SID: 160973940
• PubChem CID: 615238

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: 64.9821 cm^3
• Polarizability: 25.650454 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90-91°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%