2-(2H3)methyl-2-nitro(2H6)propane

• ChemBase ID: 138667
• Molecular Formular: C4H9NO2
• Molecular Mass: 103.11976
• Monoisotopic Mass: 103.06332853
• SMILES: CC(C)(C)[N+](=O)[O-]
• Canonical SMILES: CC([N+](=O)[O-])(C)C
• InChI: InChI=1S/C4H9NO2/c1-4(2,3)5(6)7/h1-3H3
• InChIKey: AIMREYQYBFBEGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl-2-nitro(^2H₆)propane
• IUPAC Traditional name: 2-(^2H₃)methyl-2-nitro(^2H₆)propane
• Synonyms: 2-Methyl-2-nitropropane-d9; 2-甲基-2-硝基丙烷-d9

Database IDs

• CAS Number: 52168-52-2
• MDL Number: MFCD00084158
• PubChem SID: 24872365; 162232918
• PubChem CID: 12336465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0734943
• LogD (pH = 7.4): 1.0734943
• Log P: 1.0734943
• Molar Refractivity: 26.3932 cm^3
• Polarizability: 10.050503 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-127 °C(lit.)
• Flash Point: 19 °C; 66.2 °F
• Density: 1.034 g/mL at 25 °C
• Refractive Index: n20/D 1.4(lit.)
• Mass Shift: M+9

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 2

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 112.00 by atom % calculation
• Linear Formula: (CD3)3CNO2

DETAILS

Sigma Aldrich - 491411

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.