2-(2-nitroethoxy)oxane

• ChemBase ID: 150500
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: C1CCOC(C1)OCC[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CCOC1CCCCO1
• InChI: InChI=1S/C7H13NO4/c9-8(10)4-6-12-7-3-1-2-5-11-7/h7H,1-6H2
• InChIKey: KQDXRRAVDLIMGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitroethoxy)oxane
• IUPAC Traditional name: 2-(2-nitroethoxy)oxane
• Synonyms: Tetrahydro-2-(2-nitroethoxy)-2H-pyran; 2-(2-Nitroethoxy)tetrahydropyran; 四氢-2-(2-硝基乙氧基)-2H-吡喃; 2-(2-硝基乙氧基)四氢吡喃

Database IDs

• CAS Number: 75233-61-3
• MDL Number: MFCD00010858
• PubChem SID: 24857871; 162244661
• PubChem CID: 3748656

CALCULATED PROPERTIES

• Acid pKa: 6.9702516
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8586795
• LogD (pH = 7.4): 0.30744174
• Log P: 0.8731264
• Molar Refractivity: 41.6646 cm^3
• Polarizability: 16.313889 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 118.4 °F; 48 °C
• Density: 1.143 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.459(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Empirical Formula (Hill Notation): C7H13NO4

DETAILS

Sigma Aldrich - 296740

Packaging
5 g in glass bottle