nitro(13C,2H3)methane

• ChemBase ID: 149680
• Molecular Formular: CH3NO2
• Molecular Mass: 62.03267484
• Monoisotopic Mass: 62.01973318
• SMILES: [13CH3][N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)[13CH3]
• InChI: InChI=1S/CH3NO2/c1-2(3)4/h1H3/i1+1
• InChIKey: LYGJENNIWJXYER-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitro(^1^3C,^2H₃)methane
• IUPAC Traditional name: nitro(^1^3C,^2H₃)methane
• Synonyms: Nitromethane-13C,d3; 硝基甲烷-13C,d3

Database IDs

• CAS Number: 112898-45-0
• MDL Number: MFCD00064381
• PubChem SID: 162243843; 24858015
• PubChem CID: 16211896

CALCULATED PROPERTIES

• Acid pKa: 8.304119
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.018854897
• LogD (pH = 7.4): -0.031381987
• Log P: 0.019534644
• Molar Refractivity: 12.5876 cm^3
• Polarizability: 4.645152 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 101 °C(lit.)
• Flash Point: 35 °C; 95 °F
• Density: 1.201 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1261
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10-22
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• RID/ADR: UN 1261 3/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C; 99 atom % D
• Mol. Weight: mol wt 65.01 by atom % calculation
• Linear Formula: 13CD3NO2

DETAILS

Sigma Aldrich - 299138

Packaging
1 g in ampule
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.