nitro(13C)methane

• ChemBase ID: 138516
• 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)methane
• IUPAC Traditional name: nitro(^1^3C)methane
• Synonyms: Nitromethane-13C; 硝基甲烷-13C

Database IDs

• CAS Number: 32480-00-5
• MDL Number: MFCD00037617
• PubChem SID: 162232771; 24857561
• PubChem CID: 11029755

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: 36 °C; 96.8 °F
• Density: 1.145 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• UN Number: 1261
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10
• 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
• Mol. Weight: mol wt 62.03 by atom % calculation
• Linear Formula: 13CH3NO2

DETAILS

Sigma Aldrich - 292141

Packaging
1 g in ampule
250 mg 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.