2-methyl-1-nitro-4-phenylbenzene

• ChemBase ID: 173863
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(c(ccc(c1)c1ccccc1)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1C)c1ccccc1
• InChI: InChI=1S/C13H11NO2/c1-10-9-12(7-8-13(10)14(15)16)11-5-3-2-4-6-11/h2-9H,1H3
• InChIKey: JQYNLODZQDADHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-nitro-4-phenylbenzene
• IUPAC Traditional name: 2-methyl-1-nitro-4-phenylbenzene
• Synonyms: 3-Methyl-4-nitro-biphenyl; 3-Methyl-4-nitro-1,1'-biphenyl; 3-Methyl-4-nitrobiphenyl

Database IDs

• CAS Number: 69314-47-2
• PubChem SID: 164229773
• PubChem CID: 50360

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.073877
• LogD (pH = 7.4): 4.073877
• Log P: 4.073877
• Molar Refractivity: 63.5601 cm^3
• Polarizability: 24.924154 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Hexane
• Apperance: Brown Solid
• Melting Point: 48-50°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M323720

Aromatic amine with carcinogenic and mutagenic properties.

REFERENCES

• El-Bayoumy, K., and Hecht, S.S.: J. Labelled Comp. Radiopharm., 18, 973 (1981)