(15N)nitromethane

• ChemBase ID: 139795
• Molecular Formular: CH3NO2
• Molecular Mass: 62.0334289
• Monoisotopic Mass: 62.01341323
• SMILES: C[15N+](=O)[O-]
• Canonical SMILES: [O-][15N+](=O)C
• InChI: InChI=1S/CH3NO2/c1-2(3)4/h1H3/i2+1
• InChIKey: LYGJENNIWJXYER-VQEHIDDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^1^5N)nitromethane
• IUPAC Traditional name: (^1^5N)nitromethane
• Synonyms: Nitromethane-15N; 硝基甲烷-15N

Database IDs

• MDL Number: MFCD00144927
• PubChem SID: 162234043; 24882003
• PubChem CID: 16217574

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

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1261
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 5-10-22
• Safety Statements: 41
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• RID/ADR: UN 1261 3/PG 2

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 62.03 by atom % calculation
• Linear Formula: CH315NO2

DETAILS

Sigma Aldrich - 608939

Packaging
1 g in glass bottle
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.