2-(4-nitrophenoxymethyl)oxirane

• ChemBase ID: 83748
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(c1ccc(cc1)OCC1OC1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)OCC1OC1
• InChI: InChI=1S/C9H9NO4/c11-10(12)7-1-3-8(4-2-7)13-5-9-6-14-9/h1-4,9H,5-6H2
• InChIKey: FPIGOBKNDYAZTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenoxymethyl)oxirane
• IUPAC Traditional name: glycidyl p-nitrophenyl ether
• Synonyms: 1,2-Epoxy-3-(4-nitrophenoxy)propane; 2-[(4-Nitrophenoxy)methyl]oxirane

Database IDs

• CAS Number: 5255-75-4
• MDL Number: MFCD00041845
• PubChem SID: 162070865
• PubChem CID: 21327

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5968254
• LogD (pH = 7.4): 1.5968254
• Log P: 1.5968254
• Molar Refractivity: 48.5906 cm^3
• Polarizability: 18.43321 Å^3
• Polar Surface Area: 67.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-68°C

Safety Information

• Storage Warning: Corrosive