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497-18-7

Basic Information
CAS No.: 497-18-7
Name: Carbonic dihydrazide
Molecular Structure:
Molecular Structure of 497-18-7 (Carbonic dihydrazide)
Formula: CH6N4O
Molecular Weight: 90.08
Synonyms: 1, 3-Diaminourea;Carbonic acid, dihydrazide;Carbazic acid, hydrazide;Carbonothioic dichloride;Urea, N,N-diamino-;Carbonohydrazide;1,3-Diaminomocovina;Hydrazinecarboxamide, N-amino-;1,3-Diaminourea;Semicarbazide, 4-amino-;Urea, 1,3-diamino-;OCarbohydrazide;Hydrazine, carbonylbis-;
EINECS: 207-837-2
Density: 1.341 g/cm3
Melting Point: 150-153 °C(lit.)
Boiling Point: 167.26°C (rough estimate)
Flash Point:
Solubility: soluble in water, insoluble in alcohol, ether, chloroform, benzene
Appearance: white powder
Hazard Symbols: HarmfulXn,IrritantXi,DangerousN
Risk Codes: 5-51/53-36/37/38-20/21/22-43
Safety: 61-36/37/39
Transport Information: UN 3077
PSA: 93.17000
LogP: 0.21540
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Consensus Reports

Reported in EPA TSCA Inventory.

Standards and Recommendations

DOT Classification:  Forbidden

Specification

The Carbohydrazide, with the CAS registry number 497-18-7, is also known as 1,3-Diaminourea. It belongs to the product categories of Pharmaceutical Intermediates; Aromatic Hydrazides, Hydrazines, Hydrazones and Oximes; API intermediates; Water Ttreatment Chemicals; Carbonyl Compounds; Hydrazides; Organic Building Blocks. Its EINECS number is 207-837-2. This chemical's molecular formula is CH6N4O and molecular weight is 90.08. What's more, its systematic name is Carbonohydrazide. This chemical should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from oxides. It is used as an oxygen scavenger in water treatment for boilers. It is an alternative to the hazardous and potentially carcinogenic hydrazine. Carbohydrazide reacts with oxygen to make water, nitrogen and urea. It is widely used in the production of drugs, herbicides, plant growth regulators, and dyestuffs.

Physical properties of Carbohydrazide are: (1)ACD/LogP: -1.657; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -1.69; (4)ACD/LogD (pH 7.4): -1.66; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 2.79; (8)ACD/KOC (pH 7.4): 2.99; (9)#H bond acceptors: 5; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 93.17 Å2; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 20.972 cm3; (15)Molar Volume: 67.149 cm3; (16)Polarizability: 8.314×10-24cm3; (17)Surface Tension: 65.4 dyne/cm; (18)Density: 1.341 g/cm3.

Preparation: this chemical can be prepared by carbonic acid diethyl ester by heating. This reaction will need reagent N2H4·H2O. The yield is about 80%.

Carbohydrazide can be prepared by carbonic acid diethyl ester by heating

Uses of Carbohydrazide: it can be used to produce 1-benzylidene-carbonohydrazide at the temperature of 20 °C. It will need solvent methanol with the reaction time of 24 hours. The yield is about 54%.

Carbohydrazide can be used to produce 1-benzylidene-carbonohydrazide at the temperature of 20 °C

When you are using this chemical, please be cautious about it as the following:
This chemical is harmful by inhalation, in contact with skin and if swallowed. It is irritating to eyes, respiratory system and skin. It may cause sensitisation by skin contact. This substance is toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. When heating, it may cause an explosion. When using it, you need to wear suitable protective clothing, gloves and eye/face protection. You should avoid releasing it to the environment, and you need to refer to special instructions/safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NN)NN
(2)Std. InChI: InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)
(3)Std. InChIKey: XEVRDFDBXJMZFG-UHFFFAOYSA-N

The toxicity data is as follows:  

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 167mg/kg (167mg/kg)   Journal of Medicinal and Pharmaceutical Chemistry. Vol. 4, Pg. 259, 1961.
mouse LD50 intravenous 120mg/kg (120mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD Journal of Pharmacology and Experimental Therapeutics. Vol. 122, Pg. 110, 1958.
mouse LD50 subcutaneous 131mg/kg (131mg/kg)   Acta Biologica et Medica Germanica. Vol. 21, Pg. 635, 1968.