151963

Nitromethane-d₃

99 atom % D

• Synonym(s): Trideuteronitromethane
• Linear Formula: CD₃NO₂
• CAS Number: 13031-32-8
• Molecular Weight: 64.06
• Beilstein/REAXYS Number: 1751076
• EC Number: 235-892-2
• MDL number: MFCD00044214
• UNSPSC Code: 12142201
• PubChem Substance ID: 24849185
• NACRES: NA.21

Properties

• isotopic purity: 99 atom % D
• Quality Level: 100
• assay: 99% (CP)
• form: liquid
• expl. lim.: 7.1-63 % (lit.)
• technique(s): NMR: suitable
• impurities: ≤0.1000% water; water
• refractive index: n20/D 1.3795 (lit.)
• bp: 100 °C (lit.)
• mp: -29 °C (lit.)
• density: 1.183 g/mL at 25 °C (lit.)
• mass shift: M+3
• SMILES string: [2H]C([2H])([2H])[N+]([O-])=O
• InChI: 1S/CH3NO2/c1-2(3)4/h1H3/i1D3
• InChI key: LYGJENNIWJXYER-FIBGUPNXSA-N

Description

General description

Nitromethane-d₃ is a deuterated derivative of nitromethane. Its pyrolytic decomposition in the absence and presence of nitrogen dioxide have been studied. Molecular structure studies suggest that its molecule is composed of a highly asymetrical top consisting of a heavy planar frame of NO₂ (C_2v symmetry) and a lighter top of CD₃ (C_3v symmetry). Rotational constants, high-resolution Fourier transform infrared (FTIR) spectrum and DFT (Density Functional Theory) calculations of nitromethane-d₃ have been evaluated. Various physicochemical properties (densities, viscosities, speed of sound and refractive indices) of CD₃NO₂ have been evaluated in the temperature range of 293K to 308K.

Application

• Asymmetric transformation of a double-stranded, dicopper(I) helicate containing achiral bis(bidentate) Schiff bases.: This study used Nitromethane-d₃ to investigate the asymmetric transformation in dicopper(I) helicates, providing insights into chiral synthesis and coordination chemistry applications (Habermehl et al., 2006).


• Reversing a rotaxane recognition motif: threading oligoethylene glycol derivatives through a dicationic cyclophane.: The research employed Nitromethane-d₃ in the synthesis and study of rotaxanes, focusing on molecular recognition and self-assembly processes important for developing advanced materials and nanotechnology (Chiu and Stoddart, 2002).

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Safety Information

• pictograms: GHS02,GHS08,GHS07
• signalword: Warning
• hcodes: H226,H302 + H332,H351,H361d
• pcodes: P202 - P210 - P233 - P301 + P312 - P304 + P340 + P312 - P308 + P313
• Hazard Classifications: Acute Tox. 4 Inhalation - Acute Tox. 4 Oral - Carc. 2 - Flam. Liq. 3 - Repr. 2
• Storage Class: 4.1A - Other explosive hazardous materials
• wgk_germany: WGK 2
• flash_point_f: 95.0 °F - closed cup
• flash_point_c: 35 °C - closed cup