2-nitro(2H7)propane

• ChemBase ID: 135335
• Molecular Formular: C3H7NO2
• Molecular Mass: 89.09318
• Monoisotopic Mass: 89.04767847
• SMILES: CC(C)[N+](=O)[O-]
• Canonical SMILES: CC([N+](=O)[O-])C
• InChI: InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
• InChIKey: FGLBSLMDCBOPQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro(^2H₇)propane
• IUPAC Traditional name: 2-nitro(^2H₇)propane
• Synonyms: 2-Nitropropane-d7; 2-硝基丙烷-d7

Database IDs

• MDL Number: MFCD01317461
• PubChem SID: 162229609
• PubChem CID: 71309224

CALCULATED PROPERTIES

• Acid pKa: 9.034462
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79279083
• LogD (pH = 7.4): 0.78296113
• Log P: 0.7929176
• Molar Refractivity: 21.755 cm^3
• Polarizability: 8.233633 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120 °C(lit.)
• Density: 1.070 g/mL at 25 °C
• Mass Shift: M+7

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 96.07 by atom % calculation
• Linear Formula: CD3CD(NO2)CD3

DETAILS

Sigma Aldrich - 616915

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.