Carbohydrazide

• CAS: 497-18-7
• Catalog Number: ACM497187-1
• Category: Main Products
• Molecular Weight: 90.09
• Molecular Formula: CH6N4O
• Synonyms: Carbohydrazide; 1,3-diaminourea; 1,3-Diaminourea
• IUPAC Name: 1,3-diaminourea
• Canonical SMILES: C(=O)(NN)NN
• InChI Key: XEVRDFDBXJMZFG-UHFFFAOYSA-N
• Melting Point: 152-153ºC
• Density: 1.02
• Appearance: white crystalline
• Application: Boiler feed system, rocket propellant components
• Storage: Store in a cool, dry, well-ventilated area away from incompatible substances. Keep container closed when not in use.
• Active Content: 98.0%
• EC Number: 207-837-2
• Exact Mass: 90.05420
• Hazard Statements: Xn:Harmful
• Packing Group: III
• pH: 8.45±1.25 ( 12% water solution)
• Physical State: White crystalline powder or pellets
• Safety Description: S36/37/39
• Stability: Stable, but may explode if heated. Incompatible with strong acids, strong oxidizing agents.
• WGK Germany: 3

Case Study

Mechanistic Study on the Reduction of Np(VI) To Np(V) by Carbohydrazide

Li, Xiao-Bo, et al. The Journal of Physical Chemistry A 127.19 (2023): 4259-4268.

An effective method for separating Np in the Plutonium Uranium Reduction EXtraction (PUREX) process involves converting Np(VI) to Np(V) using free-salt reductants like hydrazine and its derivatives. Recently, carbohydrazide (CO(N2H3)2), which is a derivative of hydrazine and urea, has gained significant attention for its ability to reduce Np(VI) to Np(V) during the reprocessing of spent nuclear fuel. This study examined the reduction mechanism of four Np(VI) ions by a single carbohydrazide molecule, based on experimental findings and various theoretical calculations.
Key Findings
· The reduction of the fourth Np(VI) ion, with an energy barrier of 22.26 kcal mol-1, is identified as the rate-determining step, consistent with the observed experimental value of 20.54 ± 1.20 kcal mol-1.
· Spin density analysis indicates that the first and third Np(VI) reductions occur through outer-sphere electron transfer, while the second and fourth reductions involve hydrogen transfer.
· Localized molecular orbitals (LMOs) reveal that the breaking of the N-H bond and the formation of the Oyl-H bond occur during the transition from initial complexes (ICs) to intermediates (INTs).
· This research provided foundational insights into the reduction mechanism of Np(VI) to Np(V) by CO(N2H3)2, paving the way for the development of effective free-salt Np(VI) reductants for enhanced separation in the PUREX process.

Evaluating Carbohydrazide as a Novel Reducing Agent for SNCR DeNOx Applications

Gan, C. H. E. N., et al. Chinese Journal of Analytical Chemistry 51.11 (2023): 100335.

Selective Non-Catalytic Reduction (SNCR) faces limitations when using NH3 or urea-narrow effective temperature windows and reduced NOx abatement under high O2 conditions. This case study investigates carbohydrazide as an alternative reducing agent to enhance SNCR performance in flue gas treatment.
Experimental Approach
Testing in a pilot-scale flow reactor assessed carbohydrazide's NOx reduction efficiency across temperatures (650-850°C), normalized stoichiometric ratios (NSR), and O2 levels (11.5-16.6%) at initial NOx concentrations of 635 mg/m3, while co-injection trials evaluated its synergy with NH3/urea solutions.
Key Findings
· Carbohydrazide achieved effective NO reduction within 650-850°C (peak efficiency at 730°C, NSR=2.0), but while it shifted NH3's temperature window downward, it provided no conversion efficiency improvement for NH3-based systems and had no positive effect on urea deNOx performance.
· Carbohydrazide functions as a viable standalone reducing agent in high-oxygen flue gas environments within its operational temperature range, offering an alternative pathway for NOx abatement where traditional reagents underperform, despite demonstrating no synergistic benefits with existing NH3/urea systems.

Study on the molecular structure of carbohydrazine

Zhang, Jianguo, Tonglai Zhang, and Kaibei Yu. Structural Chemistry 17.3 (2006): 249-254.

Carbohydrazine single crystals were grown by slow evaporation method. Its molecular structure and crystal structure have been determined by X-ray single crystal diffraction technique. The results show that the crystal belongs to the monoclinic system, space group P2 (1) / n, and the crystal parameters are a = 3.725 (1) Å, b = 8.834 (2) Å, c = 11.96 (3) Å, β = 91.97 (1) ◦, V = 392.23 (2) Å3 , Z = 4, Dc = 1.522 g/cm 3 , μ = 0.128 mm-1 , F0 0 0) = 192. Based on the crystal data, quantum chemical calculations were also performed on the compound. The calculation results further confirmed the molecular structure and coordination properties of the title compound.
5 g of the obtained carbohydrazine was dispersed in 30 mL of distilled water and heated to 50 ° C, and then filtered. The filtrate was deposited into an incubator at a constant temperature of 20°C, and colorless, transparent single crystals for X-ray measurement appeared after about 10 days.

Oxidation of carbohydrazide

Alekseenko, V. N., et al. Radiochemistry 54.2 (2012): 149-152.

The kinetics of the oxidation of carbohydrazide with nitric acid in aqueous solution were studied. In the [HNO] range of 3-7 M, the reaction rate is given by the equation n - d[(NH₂NH)₂CO]/dt = k[(NH₂NH)₂CO][HNO₃]n, where n = 3.6 and 2.9 at 70 and 90°C, respectively. The activation energy of the reaction at 7 M HNO₃ is 124 kJ/mol. Fe(III) ions, and especially Tc(VII) ions, greatly accelerate the reaction, while uranyl ions only marginally accelerate it. A reaction mechanism in which the nitric acid ion, NO₂, is the reactant for the oxidation of carbohydrazide is proposed.
A temperature-controlled vessel was charged with the calculated amounts of distilled H₂O and HNO₃. The mixture was heated to the desired temperature, and then a small amount of (NH₂NH)₂CO stock solution was added. After mixing, aliquots of the solution were taken at regular intervals and the carbohydrazide content was determined. Stock solutions of carbohydrazide were prepared by dissolving weighed 97 wt % pure compound in 0.1 M HNO3 .

Custom Q&A

What is the molecular formula of carbohydrazide?

The molecular formula of carbohydrazide is CH6N4O.

What is the molecular weight of carbohydrazide?

The molecular weight of carbohydrazide is 90.09 g/mol.

When was carbohydrazide created?

Carbohydrazide was created on March 26, 2005.

What is the IUPAC name of carbohydrazide?

The IUPAC name of carbohydrazide is 1,3-diaminourea.

What is the InChIKey of carbohydrazide?

The InChIKey of carbohydrazide is XEVRDFDBXJMZFG-UHFFFAOYSA-N.

What is the CAS number of carbohydrazide?

The CAS number of carbohydrazide is 497-18-7.

What is the European Community (EC) number of carbohydrazide?

The European Community (EC) number of carbohydrazide is 207-837-2.

What is the UNII of carbohydrazide?

The UNII of carbohydrazide is W8V7FYY4WH.

What is the hydrogen bond donor count of carbohydrazide?

The hydrogen bond donor count of carbohydrazide is 4.

What is the physical description of carbohydrazide?

Carbohydrazide is a liquid.