3-(nitromethyl)oxetane

• ChemBase ID: 65412
• Molecular Formular: C4H7NO3
• Molecular Mass: 117.10328
• Monoisotopic Mass: 117.04259309
• SMILES: C1C(CO1)C[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC1COC1
• InChI: InChI=1S/C4H7NO3/c6-5(7)1-4-2-8-3-4/h4H,1-3H2
• InChIKey: NVBQHEINHFBKLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(nitromethyl)oxetane
• IUPAC Traditional name: 3-(nitromethyl)oxetane
• Synonyms: 3-(Nitromethyl)oxetane

Database IDs

• CAS Number: 1313739-08-0
• MDL Number: MFCD12547196
• PubChem SID: 162031151
• PubChem CID: 57371206

CALCULATED PROPERTIES

• Acid pKa: 6.739068
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16020042
• LogD (pH = 7.4): -0.8802909
• Log P: -0.13587996
• Molar Refractivity: 25.2153 cm^3
• Polarizability: 10.119392 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%