methyl 3-(4-nitrophenyl)oxirane-2-carboxylate

• ChemBase ID: 44777
• Molecular Formular: C10H9NO5
• Molecular Mass: 223.18216
• Monoisotopic Mass: 223.04807239
• SMILES: C1(OC1c1ccc(cc1)[N+](=O)[O-])C(=O)OC
• Canonical SMILES: COC(=O)C1OC1c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H9NO5/c1-15-10(12)9-8(16-9)6-2-4-7(5-3-6)11(13)14/h2-5,8-9H,1H3
• InChIKey: MVYNAWKGJNUDJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-nitrophenyl)oxirane-2-carboxylate
• IUPAC Traditional name: methyl 3-(4-nitrophenyl)oxirane-2-carboxylate
• Synonyms: Methyl 3-(4-nitrophenyl)-2-oxiranecarboxylate; Methyl 3-(4-nitrophenyl)oxirane-2-carboxylate

Database IDs

• CAS Number: 108492-48-4
• MDL Number: MFCD09865029
• PubChem SID: 162049540
• PubChem CID: 13327065

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5130825
• LogD (pH = 7.4): 1.5130825
• Log P: 1.5130825
• Molar Refractivity: 53.25 cm^3
• Polarizability: 20.411932 Å^3
• Polar Surface Area: 84.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%