4-nitrooxane

• ChemBase ID: 63877
• Molecular Formular: C5H9NO3
• Molecular Mass: 131.12986
• Monoisotopic Mass: 131.05824315
• SMILES: [N+](=O)(C1CCOCC1)[O-]
• Canonical SMILES: [O-][N+](=O)C1CCOCC1
• InChI: InChI=1S/C5H9NO3/c7-6(8)5-1-3-9-4-2-5/h5H,1-4H2
• InChIKey: NEJGJDRGDXBKGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrooxane
• IUPAC Traditional name: 4-nitrooxane
• Synonyms: 4-Nitro-tetrahydro-2H-pyran

Database IDs

• CAS Number: 1313738-95-2
• MDL Number: MFCD19443965
• PubChem SID: 162029616
• PubChem CID: 53346564

CALCULATED PROPERTIES

• Acid pKa: 6.8319488
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.039034758
• LogD (pH = 7.4): -0.69043845
• Log P: -0.01927926
• Molar Refractivity: 31.0631 cm^3
• Polarizability: 11.924967 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%