1-nitro(1,1-2H2)ethane

• ChemBase ID: 138600
• Molecular Formular: C2H5NO2
• Molecular Mass: 75.0666
• Monoisotopic Mass: 75.03202841
• SMILES: C(C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC
• InChI: InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
• InChIKey: MCSAJNNLRCFZED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitro(1,1-^2H₂)ethane
• IUPAC Traditional name: 1-nitro(1,1-^2H₂)ethane
• Synonyms: 1,1-Dideuteronitroethane; Nitroethane-1,1-d2; 1,1-二氘代硝基乙烷; 硝基乙烷-1,1-d2

Database IDs

• CAS Number: 13031-33-9
• MDL Number: MFCD00192352
• Beilstein Number: 1816748
• PubChem SID: 162232853; 24866172
• PubChem CID: 16212709

CALCULATED PROPERTIES

• Acid pKa: 8.700482
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.37606928
• LogD (pH = 7.4): 0.35515213
• Log P: 0.3763426
• Molar Refractivity: 17.3362 cm^3
• Polarizability: 6.4288325 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -90 °C(lit.)
• Boiling Point: 114-115 °C(lit.)
• Flash Point: 28 °C; 82.4 °F
• Density: 1.073 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.3905(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2842
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/22
• Safety Statements: 9-25-41
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H332
• RID/ADR: UN 2842 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: CH3CD2NO2

DETAILS

Sigma Aldrich - 417688

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.