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163490-78-6

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Basic Information
CAS No.: 163490-78-6
Name: ETPI HCL
Molecular Structure:
Molecular Structure of 163490-78-6 (ETPI HCL)
Formula: C10H12ClF3N2S
Molecular Weight: 248.2679
Synonyms: Carbamimidothioicacid, [4-(trifluoromethyl)phenyl]-, ethyl ester, monohydrochloride (9CI);
Density: 1.27 g/cm3
Melting Point: 143-147 °C
Boiling Point: 322.3 °C at 760 mmHg
Flash Point: 148.8 °C
Solubility: Soluble in water
Appearance: white to off-white solid
Safety: 24/25
PSA: 61.18000
LogP: 4.77990
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Specification

The Carbamimidothioic acid,N-[4-(trifluoromethyl)phenyl]-, ethyl ester, hydrochloride (1:1), with CAS registry number 163490-78-6, belongs to the following product category: Nitric Oxide Reagents. It has the systematic name of ethyl N'-[4-(trifluoromethyl)phenyl]imidothiocarbamate hydrochloride. This chemical is a kind of white to off-white solid. And it should be stored at temperature of 0-6°C. When use it, avoid contact with skin and eyes.

Physical properties of Carbamimidothioic acid,N-[4-(trifluoromethyl)phenyl]-, ethyl ester, hydrochloride (1:1): (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.66; (4)ACD/LogD (pH 7.4): 3.81; (5)ACD/BCF (pH 5.5): 324.98; (6)ACD/BCF (pH 7.4): 462.6; (7)ACD/KOC (pH 5.5): 1973.97; (8)ACD/KOC (pH 7.4): 2809.87; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 40.9 Å2; (13)Flash Point: 148.8 °C; (14)Enthalpy of Vaporization: 56.42 kJ/mol; (15)Boiling Point: 322.3 °C at 760 mmHg; (16)Vapour Pressure: 0.000281 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1ccc(\N=C(/SCC)N)cc1.Cl
(2)InChI: InChI=1/C10H11F3N2S.ClH/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13;/h3-6H,2H2,1H3,(H2,14,15);1H
(3)InChIKey: UVJQIYZYQQKIAC-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C10H11F3N2S.ClH/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13;/h3-6H,2H2,1H3,(H2,14,15);1H
(5)Std. InChIKey: UVJQIYZYQQKIAC-UHFFFAOYSA-N