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| CAS No.: | 100224-74-6 |
|---|---|
| Name: | Guanidine carbonate |
| Molecular Structure: | |
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| Formula: | C2H7N3O3 |
| Molecular Weight: | 121.096 |
| Synonyms: | Guanidinium carbonate;guanidine bicarbonate;guanidinium hydrogen carbonate; |
| EINECS: | 209-813-7 |
| Melting Point: | 271-272℃ |
| Boiling Point: | 132.9 °C at 760 mmHg |
| Flash Point: | 34.2 °C |
| Solubility: | 450 g/L (20℃) |
| Hazard Symbols: | R22:; |
| Risk Codes: | Xn:Harmful; ">  Xn:Harmful; |
| PSA: | 133.42000 |
| LogP: | 0.56130 |
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- Total:14 Page 1 of 1 1
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Specification
The Guanidine; carbonate (1:1), with the CAS registry number 100224-74-6, is also known as Carbonic acid, compd. with guanidine (1:1). This chemical's molecular formula is C2H7N3O3 and molecular weight is 121.10. What's more, its systematic name is Carbonic acid - guanidine (1:1).
Physical properties about Guanidine; carbonate (1:1) are: (1)ACD/LogP: -1.81; (2)# of Rule of 5 Violations: 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 5; (9)#Freely Rotating Bonds: 0; (10)Polar Surface Area: 18.84 Å2; (11)Flash Point: 34.2 °C; (12)Enthalpy of Vaporization: 37.04 kJ/mol; (13)Boiling Point: 132.9 °C at 760 mmHg; (14)Vapour Pressure: 8.67 mmHg at 25 °C.
Uses of Guanidine; carbonate (1:1): it is used to produce other chemicals. For example, it is used to produce 5-Chloro-quinazoline-2, 4-diamine. The reaction needs solvent N, N-Dimethyl-acetamide. The reaction time is 7 hours with reaction temperature of 140-142 °C. The yield is about 92 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)O.[N@H]=C(N)N
(2) InChI: InChI=1/CH5N3.CH2O3/c2*2-1(3)4/h(H5,2,3,4);(H2,2,3,4)
(3) InChIKey: KMSRVXJGTIRNNK-UHFFFAOYAB