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57530-25-3

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Basic Information
CAS No.: 57530-25-3
Name: thiazol-2-amine mononitrate
Molecular Structure:
Molecular Structure of 57530-25-3 (thiazol-2-amine mononitrate)
Formula: C3H5N3O3S
Molecular Weight: 163.157
Synonyms: thiazol-2-amine mononitrate;2-Aminothiazole nitrate;Thiazole-2-amine·nitric acid;2-Thiazolamine mononitrate;2-Thiazolamine, mononitrate;2-Thiazolamine, nitrate (1:1);Einecs 260-794-1
EINECS: 260-794-1
Density: 1.535 (estimate)
Melting Point: 155-157 °C
Boiling Point: 216.4 ºC at 760 mmHg
Flash Point: 84.7ºC
Hazard Symbols:
Safety: Explosive decomposition at 142°C. Upon decomposition it emits toxic fumes of SOx and NOx.
PSA: 133.93000
LogP: 0.83090
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Safety Profile

Explosive decomposition at 142°C. Upon decomposition it emits toxic fumes of SOx and NOx.

Specification

The 2-Ammoniothiazole nitrate, with the cas registry number 57530-25-3, has the IUPAC name of nitric acid; 1,3-thiazol-2-amine, and its systematic name is 1,3-thiazol-2-amine nitrate (1:1). This chemical is a kind of explosive substance which is unstable and flammable, and it will release the toxic nitric oxide and sulfur oxide smog when heated or explode. Therefore, when store it, keep it in a dry, cool and well-ventilated place.

The characteristics of this chemical are as follows: (1)ACD/LogP: 0.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.12; (4)ACD/LogD (pH 7.4): 0.38; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.13; (7)ACD/KOC (pH 5.5): 20.99; (8)ACD/KOC (pH 7.4): 37.95; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)Polar Surface Area: 44.37; (12)Flash Point: 84.7 °C; (13)Enthalpy of Vaporization: 45.27 kJ/mol; (14)Boiling Point: 216.4 °C at 760 mmHg; (15)Vapour Pressure: 0.14 mmHg at 25°C; (16)Exact Mass: 163.005162; (17)MonoIsotopic Mass: 163.005162; (18)Topological Polar Surface Area: 133; (19)Heavy Atom Count: 10; (20)Formal Charge: 0; (21)Complexity: 72.8.

In addition, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: C1=CSC(=N1)N.[N+](=O)(O)[O-]
(2)InChI: InChI=1S/C3H4N2S.HNO3/c4-3-5-1-2-6-3;2-1(3)4/h1-2H,(H2,4,5);(H,2,3,4) 
(3)InChIKey: VLQODIZGYLUQIR-UHFFFAOYSA-N