2-(2-nitroethyl)-1,3-dioxolane

• ChemBase ID: 68954
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: O1C(OCC1)CC[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CCC1OCCO1
• InChI: InChI=1S/C5H9NO4/c7-6(8)2-1-5-9-3-4-10-5/h5H,1-4H2
• InChIKey: ZYXOSRQIZOOVTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitroethyl)-1,3-dioxolane
• IUPAC Traditional name: 2-(2-nitroethyl)-1,3-dioxolane
• Synonyms: 2-(2-Nitroethyl)[1,3]dioxolane; 2-(2-Nitroethyl)-1,3-dioxolane

Database IDs

• CAS Number: 82891-99-4
• MDL Number: MFCD00040621
• PubChem SID: 162034684
• PubChem CID: 10888059

CALCULATED PROPERTIES

• Acid pKa: 6.2457757
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28790712
• LogD (pH = 7.4): -0.8170591
• Log P: 0.35953987
• Molar Refractivity: 30.8908 cm^3
• Polarizability: 12.698548 Å^3
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%; 95+%