1-(2H3)methyl-2-nitro(2H4)benzene

• ChemBase ID: 175535
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: c1cccc(c1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C
• InChI: InChI=1S/C7H7NO2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3
• InChIKey: PLAZTCDQAHEYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₃)methyl-2-nitro(^2H₄)benzene
• IUPAC Traditional name: 1-(^2H₃)methyl-2-nitro(^2H₄)benzene
• Synonyms: 5-(Methyl-d3)-6-nitro-benzene-1,2,3,4-d4; 2-Nitrotoluene-d7

Database IDs

• CAS Number: 84344-04-7
• PubChem SID: 164231445
• PubChem CID: 45040119

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4266515
• LogD (pH = 7.4): 2.4266515
• Log P: 2.4266515
• Molar Refractivity: 38.4239 cm^3
• Polarizability: 14.056803 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Ethyl Acetate
• Apperance: Yellow Oil