609-32-5

Basic information

• Product Name: NITROMALONALDEHYDE
• Synonyms: NITROMALONALDEHYDE;2-Nitromalonaldehyde;2-Nitropropanedial;Propanedial, 2-nitro-
• CAS NO: 609-32-5
• Molecular Formula: C₃H₃NO₄
• Molecular Weight: 117.06
• Mol File: 609-32-5.mol

Chemical Properties

• Boiling Point: 150.1 °C at 760 mmHg
• Flash Point: 53.9 °C
• Appearance: /
• Density: 1.363 g/cm³
• Vapor Pressure: 3.91mmHg at 25°C
• Refractive Index: 1.432
• PKA: -1.11±0.59(Predicted)
• CAS DataBase Reference: NITROMALONALDEHYDE(CAS DataBase Reference)
• NIST Chemistry Reference: NITROMALONALDEHYDE(609-32-5)
• EPA Substance Registry System: NITROMALONALDEHYDE(609-32-5)

Safety Data

• Hazardous Substances Data: 609-32-5(Hazardous Substances Data)

Usage

Uses

Used in Explosive Industry:
Nitromalonadehyde is used as an explosive or in explosive derivatives due to its high reactivity and instability. Its sensitivity to various stimuli makes it a potent explosive material.
Used in Organic Synthesis:
Nitromalonadehyde serves as a precursor in the synthesis of other organic compounds, contributing to the development of new chemical products and innovations in the field of organic chemistry.
Used in Organic Chemistry as a Reagent:
As a reagent, Nitromalonadehyde is utilized in various organic chemistry processes, facilitating specific reactions and transformations in the synthesis of target molecules.
Note: The handling and use of Nitromalonadehyde require strict safety measures and precautions to prevent accidents and minimize risks due to its explosive nature and potential hazards.

InChI:InChI=1/C3H3NO4/c5-1-3(2-6)4(7)8/h1-3H

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Relevant articles and documents

Intramolecular hydrogen bonding in 2-nitromalonaldehyde: Infrared spectrum and quantum chemical calculations

2-Nitromalonaldehyde (NO2MA), a simple compound to study the intramolecular hydrogen bond, has been synthesized and deuterated at the enolated proton. Molecular structure and vibrational frequencies of NO 2MA have been investigated by means of density functional theory (DFT) calculations. The geometrical parameters obtained in the B3LYP level using 6-31G**, 6-311G**, and 6-311++G** basis sets and compared with the corresponding parameters of malonaldehyde (MA). Frequencies calculated at B3LYP level using the 6-311G** and 6-311++G** basis sets are in good agreement with the corresponding experimental results for light and deuterated compounds in CCl 4/CS2 solution. The percentage of deviation of the bond lengths and bond angles was used to give a picture of the normal modes, and serves as a basis for the assignment of the wavenumbers. Theoretical calculations show that the hydrogen bond strength of NO2MA is slightly stronger than that of MA, which is in agreement with the spectroscopic results. The observed νOH/νOD and γOH/γOD appears at about 2880/2100 and 911/695 cm-1, respectively, are consistent with the calculated geometry and proton chemical shift results. To investigate the effect of NO2 group on the hydrogen bond strength, the charge distributions, steric effects, and electron delocalization in NO2MA and MA were studied by the Natural Bond Orbital (NBO) method for optimized model compounds at B3LYP/6-311++G** level of theory. The results of NBO analysis indicate that the electron-withdrawing effect of NO2 group decreases the hydrogen bond strength, but the steric and resonance effects increase the strength of the bond.

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