(2-nitroethyl)benzene

• ChemBase ID: 268268
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: [N+](=O)([O-])CCc1ccccc1
• Canonical SMILES: [O-][N+](=O)CCc1ccccc1
• InChI: InChI=1S/C8H9NO2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
• InChIKey: XAWCLWKTUKMCMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-nitroethyl)benzene
• IUPAC Traditional name: β-nitroethyl benzene
• Synonyms: (2-nitroethyl)benzene

Database IDs

• CAS Number: 6125-24-2
• MDL Number: MFCD00210449
• PubChem SID: 164324178
• PubChem CID: 80208

CALCULATED PROPERTIES

• Acid pKa: 9.208775
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0418842
• LogD (pH = 7.4): 2.035283
• Log P: 2.041969
• Molar Refractivity: 40.951 cm^3
• Polarizability: 15.913874 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%; 95+%; 98%