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| CAS No.: | 178928-70-6 |
|---|---|
| Name: | PROTHIOCONAZOLE |
| Molecular Structure: | |
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| Formula: | C14H15Cl2N3OS |
| Molecular Weight: | 344.265 |
| Synonyms: | JAU 6476;Proline fungicide;Prothioconazole;Redigo;2-[2-(1-Chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione;Prothioconazole (2-(2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl)-1,2-dihydro-3H-1,2,4-triazole-3-thione); |
| Density: | 1.5 g/cm3 |
| Melting Point: | 139.1-144.5° |
| Boiling Point: | 486.7 °C at 760 mmHg |
| Flash Point: | 248.2 °C |
| Appearance: | UN3077 9/PG 3 |
| Hazard Symbols: |
 N
|
| Risk Codes: | 51/53 |
| Safety: | 61 |
| PSA: | 85.93000 |
| LogP: | 3.33930 |
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Specification
The 3H-1,2,4-Triazole-3-thione,2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-, with the CAS registry number 178928-70-6, is also known as Proline fungicide. This chemical's molecular formula is C14H15Cl2N3OS and molecular weight is 344.26. What's more, its systematic name is 2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro-3H-1,2,4-triazole-3-thione. Its classification code is Fungicides.
Physical properties of 3H-1,2,4-Triazole-3-thione,2-[2-(1-chlorocyclopropyl)-3-(2-chlorophenyl)-2-hydroxypropyl]-1,2-dihydro- are: (1)ACD/LogP: 1.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.74; (4)ACD/LogD (pH 7.4): 1.77; (5)ACD/BCF (pH 5.5): 12.23; (6)ACD/BCF (pH 7.4): 12.95; (7)ACD/KOC (pH 5.5): 205.5; (8)ACD/KOC (pH 7.4): 217.56; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 60.16 Å2; (13)Index of Refraction: 1.697; (14)Molar Refractivity: 87.92 cm3; (15)Molar Volume: 228 cm3; (16)Polarizability: 34.85×10-24cm3; (17)Surface Tension: 56.8 dyne/cm; (18)Density: 1.5 g/cm3; (19)Flash Point: 248.2 °C; (20)Enthalpy of Vaporization: 79.26 kJ/mol; (21)Boiling Point: 486.7 °C at 760 mmHg; (22)Vapour Pressure: 2.75E-10 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is toxic to aquatic organisms as it may cause long-term adverse effects in the aquatic environment. You should avoid releasing it to the environment just refering to special instructions/safety data sheet.
You can still convert the following datas into molecular structure:
(1)SMILES: S=C1/N=C\NN1CC(O)(Cc2ccccc2Cl)C3(Cl)CC3
(2)Std. InChI: InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
(3)Std. InChIKey: MNHVNIJQQRJYDH-UHFFFAOYSA-N