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CAS No.: | 89894-30-4 |
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Name: | 1,2,4-THIADIAZOL-3-AMINE, 5-(4-CHLOROPHENYL)- |
Molecular Structure: | |
Formula: | C8H6ClN3S |
Molecular Weight: | 211.675 |
Synonyms: | 1,2,4-Thiadiazole,3-amino-5-(p-chlorophenyl)- (6CI,7CI); |
Density: | 1.461 g/cm3 |
Boiling Point: | 383.9 °C at 760 mmHg |
Flash Point: | 186 °C |
Hazard Symbols: | T |
Risk Codes: | 25 |
Safety: | 45 |
PSA: | 80.04000 |
LogP: | 3.02190 |
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The 1,2,4-Thiadiazol-3-amine,5-(4-chlorophenyl)-, with CAS registry number 89894-30-4, has the systematic name of 5-(4-chlorophenyl)-1,2,4-thiadiazol-3-amine. Besides this, it is also called 5-(4-Chlorophenyl)-1,2,4-thiadiazol-3-ylamine. And the chemical formula of this chemical is C8H6ClN3S.
Physical properties of 1,2,4-Thiadiazol-3-amine,5-(4-chlorophenyl)-: (1)ACD/LogP: 2.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.79; (4)ACD/LogD (pH 7.4): 2.79; (5)ACD/BCF (pH 5.5): 78.14; (6)ACD/BCF (pH 7.4): 78.15; (7)ACD/KOC (pH 5.5): 788; (8)ACD/KOC (pH 7.4): 788.07; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 57.26 Å2; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 54.54 cm3; (15)Molar Volume: 144.8 cm3; (16)Polarizability: 21.62×10-24cm3; (17)Surface Tension: 66.5 dyne/cm; (18)Enthalpy of Vaporization: 63.25 kJ/mol; (19)Vapour Pressure: 4.26E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc2ccc(c1nc(ns1)N)cc2
(2)InChI: InChI=1/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-11-8(10)12-13-7/h1-4H,(H2,10,12)
(3)InChIKey: XVSZVIZTUWVCFL-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-11-8(10)12-13-7/h1-4H,(H2,10,12)
(5)Std. InChIKey: XVSZVIZTUWVCFL-UHFFFAOYSA-N