1-(4-nitrophenyl)(2H5)benzene

• ChemBase ID: 175230
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: c1c(ccc(c1)c1ccccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: BAJQRLZAPXASRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)(^2H₅)benzene
• IUPAC Traditional name: 1-(4-nitrophenyl)(^2H₅)benzene
• Synonyms: 1-Nitro-4-phenylbenzene-d5; 4-Phenylnitrobenzene; NSC 1324; 4-Nitrobiphenyl-2',3',4',5',6'-d5

Database IDs

• CAS Number: 64421-02-9
• PubChem SID: 164231140
• PubChem CID: 21770919

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5604553
• LogD (pH = 7.4): 3.5604553
• Log P: 3.5604553
• Molar Refractivity: 58.5189 cm^3
• Polarizability: 23.177504 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ether; Ethyl Acetate
• Apperance: Yellow Solid
• Melting Point: 112-113°C