2-(3-nitrophenyl)oxirane

• ChemBase ID: 266828
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: [N+](=O)(c1cc(C2OC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)C1OC1
• InChI: InChI=1S/C8H7NO3/c10-9(11)7-3-1-2-6(4-7)8-5-12-8/h1-4,8H,5H2
• InChIKey: VVZFDVJTIOLMKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenyl)oxirane
• IUPAC Traditional name: 2-(3-nitrophenyl)oxirane
• Synonyms: 2-(3-nitrophenyl)oxirane

Database IDs

• MDL Number: MFCD10699484
• PubChem SID: 164322738
• PubChem CID: 11228987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6772488
• LogD (pH = 7.4): 1.6772488
• Log P: 1.6772488
• Molar Refractivity: 42.651 cm^3
• Polarizability: 15.873976 Å^3
• Polar Surface Area: 58.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.029

Product Information

• Purity: 95%