2-(3-nitrophenoxymethyl)oxirane

• ChemBase ID: 248645
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(c1cc(OCC2OC2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)OCC1CO1
• InChI: InChI=1S/C9H9NO4/c11-10(12)7-2-1-3-8(4-7)13-5-9-6-14-9/h1-4,9H,5-6H2
• InChIKey: CNJLXLVVZBTEOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitrophenoxymethyl)oxirane
• IUPAC Traditional name: 2-(3-nitrophenoxymethyl)oxirane
• Synonyms: 2-[(3-nitrophenoxy)methyl]oxirane

Database IDs

• CAS Number: 5332-66-1
• MDL Number: MFCD00225414
• PubChem SID: 164304555
• PubChem CID: 219345

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: 18.433893 Å^3
• Polar Surface Area: 67.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.671

Product Information

• Purity: 95%