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4114-31-2

Basic Information
CAS No.: 4114-31-2
Name: Hydrazinecarboxylicacid, ethyl ester
Molecular Structure:
Molecular Structure of 4114-31-2 (Hydrazinecarboxylicacid, ethyl ester)
Formula: C3H8N2O2
Molecular Weight: 104.11
Synonyms: Carbazicacid, ethyl ester (6CI,7CI,8CI);(Ethoxycarbonyl)hydrazine;1-(Ethoxycarbonyl)hydrazine;1-Carbethoxyhydrazine;Carbethoxyhydrazine;Ethoxycarbonyl hydrazide;Ethyl carbazinate;Ethyl hydrazinocarboxylate;Ethyl hydrazinoformate;Monocarbethoxyhydrazine;N-(Carbethoxy)hydrazine;N-(Ethoxycarbonyl)hydrazine;NSC 2277;NSC 52663;Ethyl carbazate;
EINECS: 223-903-3
Density: 1.107 g/cm3
Melting Point: 44-47 °C(lit.)
Boiling Point: 215.75 °C at 760 mmHg
Flash Point: 90.121 °C
Solubility: Very soluble in water.
Appearance: white crystals
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36
Transport Information: UN 2811
PSA: 64.35000
LogP: 0.69740
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Reported in EPA TSCA Inventory.

Specification

The Ethyl carbazate, with the CAS registry number 4114-31-2, is also known as Carboethoxy hydrazine. It belongs to the product categories of Pharmaceutical Intermediates; Miscellaneous; Building Blocks; Chemical Synthesis; Nitrogen Compounds; Organic Building Blocks; Protected Amines. Its EINECS number is 223-903-3. This chemical's molecular formula is C3H8N2O2 and molecular weight is 104.11. What's more, its systematic name is Ethyl hydrazinecarboxylate. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from light. It is used as organic synthesis intermediates.

Physical properties of Ethyl carbazate are: (1)ACD/LogP: -0.21; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.21; (4)ACD/LogD (pH 7.4): -0.21; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 18.24; (8)ACD/KOC (pH 7.4): 18.31; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 64.35 Å2; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 24.853 cm3; (15)Molar Volume: 94.031 cm3; (16)Polarizability: 9.852×10-24cm3; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 1.107 g/cm3; (19)Flash Point: 90.121 °C; (20)Enthalpy of Vaporization: 45.21 kJ/mol; (21)Boiling Point: 215.75 °C at 760 mmHg; (22)Vapour Pressure: 0.1 mmHg at 25°C.

Preparation: this chemical can be prepared by hydrazine anhydrous and diethyl carbonate by steam bath. The reaction time of 3.5 hours. The product is got by collecting the cut fraction at the temperature of 102 - 103 °C through reduced pressure distillation.

Uses of Ethyl carbazate: it can be used to produce benzylidene-carbazic acid ethyl ester by heating. It will need reagent triethylamine and solvent methanol with the reaction time of 2 hours. The yield is about 96%.

Ethyl carbazate can be used to produce benzylidene-carbazic acid ethyl ester by heating

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)NN
(2)Std. InChI: InChI=1S/C3H8N2O2/c1-2-7-3(6)5-4/h2,4H2,1H3,(H,5,6)
(3)Std. InChIKey: VYSYZMNJHYOXGN-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 23700ug/kg (23.7mg/kg)   Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02783,
mouse LD50 subcutaneous 26mg/kg (26mg/kg)   Acta Biologica et Medica Germanica. Vol. 21, Pg. 635, 1968.
quail LD50 oral 100mg/kg (100mg/kg)   Ecotoxicology and Environmental Safety. Vol. 6, Pg. 149, 1982.