NITROMETHANE-D3 CAS 13031-32-8

Introduction：Basic information about NITROMETHANE-D3 CAS 13031-32-8, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.

NITROMETHANE-D3 Basic information

• Product Name: NITROMETHANE-D3
• Synonyms: NITROMETHANE-D3;Perdeuterionitromethane;TRIDEUTERONITROMETHANE;NITROMETHANE-D3 DEUTERATION DEGREE MIN.;Nitromethane-d3, Isotopic;Nitromethane-d3 >= 99.6 atom %D;Perdeuteronitromethane;Trideuterionitromethane
• CAS: 13031-32-8
• MF: CD3NO2
• MW: 64.06
• EINECS: 235-892-2
• Mol File: 13031-32-8.mol

NITROMETHANE-D3 Chemical Properties

• Melting point: -29°C
• Boiling point: 100 °C(lit.)
• density: 1.183 g/mL at 25 °C(lit.)
• vapor pressure: 36 hPa ( 20 °C)
• refractive index: n20/D 1.3795(lit.)
• Fp: 95 °F
• storage temp.: Store at +15°C to +25°C.
• solubility: 117g/l
• form: Liquid
• color: Colorless
• explosive limit: 7.1-63%(V)
• Water Solubility: 117g/L
• Sensitive: Hygroscopic
• BRN: 1751076
• Exposure limits: ACGIH: TWA 20 ppm OSHA: TWA 100 ppm(250 mg/m3) NIOSH: IDLH 750 ppm
• Stability: May detonate if sensitized by amines, alkalies, strong acids, high temperatures or adiabatic compression. The dry alkali or amine salts are shock-sensitive and the sodium salt ignites on contact with water. Flammable. Incompatible with amines, strong acids, strong bases, strong oxidizing agents, strong reducing agents, copper, copper alloys,
• InChI: 1S/CH3NO2/c1-2(3)4/h1H3/i1D3
• InChIKey: LYGJENNIWJXYER-FIBGUPNXSA-N
• SMILES: [2H]C([2H])([2H])[N+]([O-])=O
• CAS DataBase Reference: 13031-32-8(CAS DataBase Reference)

Safety Information

• Hazard Codes: Xn
• Risk Statements: 5-10-22-2005/10/22
• Safety Statements: 41
• RIDADR: UN 1261 3/PG 2
• WGK Germany: 3
• F: 10
• Autoignition Temperature: 415°C
• TSCA: Yes
• HazardClass: 3
• PackingGroup: II
• HS Code: 28459000
• Storage Class: 4.1A - Other explosive hazardous materials
• Hazard Classifications: Acute Tox. 4 Inhalation Acute Tox. 4 Oral Carc. 2 Flam. Liq. 3 Repr. 2

NITROMETHANE-D3 Usage And Synthesis

Chemical Properties

colourless liquid

Uses

• 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).

Definition

ChEBI: Nitromethane-d3 is a deuterated compound, a primary nitroalkane and a volatile organic compound.

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.