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

• ChemBase ID: 175229
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: c1c(cccc1)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1c1ccccc1
• InChI: InChI=1S/C12H9NO2/c14-13(15)12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
• InChIKey: YOJKKXRJMXIKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)(^2H₅)benzene
• IUPAC Traditional name: 1-(2-nitrophenyl)(^2H₅)benzene
• Synonyms: o-Nitrodiphenyl-d5; 2-Phenylnitrobenzene-d5; NSC 5532-d5; 2-Nitrobiphenyl-2',3',4',5',6'-d5

Database IDs

• CAS Number: 64420-97-9
• PubChem SID: 164231139
• PubChem CID: 21770950

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: 23.185045 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Oil