nitro(2H3)methane

• ChemBase ID: 139953
• Molecular Formular: CH3NO2
• Molecular Mass: 61.04002
• Monoisotopic Mass: 61.01637834
• SMILES: C[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C
• InChI: InChI=1S/CH3NO2/c1-2(3)4/h1H3
• InChIKey: LYGJENNIWJXYER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: nitro(^2H₃)methane
• IUPAC Traditional name: nitro(^2H₃)methane
• Synonyms: Trideuteronitromethane; Nitromethane-d3; Nitromethane-d; 氘代硝基甲烷; 硝基甲烷-d3

Database IDs

• CAS Number: 13031-32-8
• EC Number: 235-892-2
• MDL Number: MFCD00044214
• Beilstein Number: 1751076
• PubChem SID: 24849185; 24858694; 24856175; 162234199; 24856173
• PubChem CID: 123293

CALCULATED PROPERTIES

• Acid pKa: 8.882173
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.028654944
• LogD (pH = 7.4): 0.0147883715
• Log P: 0.028834643
• Molar Refractivity: 11.5834 cm^3
• Polarizability: 4.645152 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Boiling Point: 100 °C(lit.); 100°C
• Flash Point: 35 °C; 95 °F
• Density: 1.183; 1.183 g/mL at 25 °C(lit.)
• Refractive Index: 1.3795; n20/D 1.3795(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1261; UN1261
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-22; 5-10-22
• Safety Statements: 41
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302
• GHS Precautionary statements: P260-P370+P380+P375
• RID/ADR: UN 1261 3/PG 2

Product Information

• Isotopic Purity: 99 atom % D
• Packaging: pk of 10 × 1 mL; pk of 5 × 0.5 mL
• Contains: 1 % (v/v) TMS
• Mol. Weight: mol wt 64.06
• Linear Formula: CD3NO2

DETAILS

Sigma Aldrich - 269867

Packaging
25 g in glass bottle
5 g in ampule

Sigma Aldrich - 151963

Packaging
25 g in glass bottle
5, 10 g in ampule

Sigma Aldrich - 269832

Packaging
1 pkg in ampule