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| CAS No.: | 79983-71-4 |
|---|---|
| Name: | Hexaconazole |
| Molecular Structure: | |
|
|
|
| Formula: | C14H17Cl2N3O |
| Molecular Weight: | 314.214 |
| Synonyms: | TDP;Contaf;Contaf 5EC;(RS)-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol;1H-1,2,4-Triazole-1-ethanol, alpha-butyl-alpha-(2,4-dichlorophenyl)-, (+-)-;Anvil;alpha-Butyl-alpha-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-ethanol (+-)-;PC 1002;1H-1,2,4-Triazole-1-ethanol,R-butyl-R-(2,4- dichlorophenyl)-;Chlortriafol;PP 523;2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)hexan-2-ol;Anvil (fungicide);Hexaconazole [BSI:ISO];FD 4053;Hexaconazol; |
| EINECS: | 413-050-7 |
| Density: | 1.3 g/cm3 |
| Melting Point: | 111 °C |
| Boiling Point: | 490.3 °C at 760 mmHg |
| Flash Point: | 250.3 °C |
| Solubility: | 17 mg l-1(20 °C) |
| Hazard Symbols: |
 Xn,  N
|
| Risk Codes: | 22-43-51/53 |
| Safety: | 2-24-37-61 |
| Transport Information: | UN3077 9/PG 3 |
| PSA: | 50.94000 |
| LogP: | 3.66290 |
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- 693-03-8
n-butyl magnesium bromide
- 58905-16-1
1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
- 79983-71-4
hexaconazole
| Conditions | Yield |
|---|---|
| Stage #1: 1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone With magnesium bromide ethyl etherate In dichloromethane at 20℃; for 1.5h; Inert atmosphere; Stage #2: n-butyl magnesium bromide In diethyl ether; dichloromethane at 0 - 20℃; for 12h; Inert atmosphere; | 12% |
- 118227-30-8
1-(2,4-dichlorophenyl)-2-(4-amino-4H-1,2,4-triazoliumyl)ethanone chloride
- 79983-71-4
hexaconazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: hydrogenchloride; sodium nitrite / water / 1 h / 0 - 20 °C 2.1: magnesium bromide ethyl etherate / dichloromethane / 1.5 h / 20 °C / Inert atmosphere 2.2: 12 h / 0 - 20 °C / Inert atmosphere View Scheme |
- 4252-78-2
2,2',4'-trichloroacetophenone
- 79983-71-4
hexaconazole
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: isopropyl alcohol / 12 h / 80 °C 2.1: hydrogenchloride; sodium nitrite / water / 1 h / 0 - 20 °C 3.1: magnesium bromide ethyl etherate / dichloromethane / 1.5 h / 20 °C / Inert atmosphere 3.2: 12 h / 0 - 20 °C / Inert atmosphere View Scheme |
| Conditions | Yield |
|---|---|
| In ethanol at 20℃; for 1h; | 68% |
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 79983-71-4
hexaconazole
| Conditions | Yield |
|---|---|
| In ethanol at 20℃; for 4h; | 61% |
- 79983-71-4
hexaconazole
| Conditions | Yield |
|---|---|
| In hexane; isopropyl alcohol at 20℃; Resolution of racemate; enantioselective reaction; | |
| With chiralpak IC column In hexane; isopropyl alcohol at 20℃; Thermodynamic data; Solvent; Temperature; Resolution of racemate; enantioselective reaction; |
- 105827-78-9
1-(6-chloronicotinyl)-2-nitroiminoimidazoline
- 79983-71-4
hexaconazole
| Conditions | Yield |
|---|---|
| at 100 - 110℃; Inert atmosphere; |
- 105827-78-9
1-(6-chloronicotinyl)-2-nitroiminoimidazoline
- 79983-71-4
hexaconazole
| Conditions | Yield |
|---|---|
| at 100 - 110℃; Inert atmosphere; |
- 105827-78-9
1-(6-chloronicotinyl)-2-nitroiminoimidazoline
- 79983-71-4
hexaconazole
| Conditions | Yield |
|---|---|
| at 100 - 110℃; Inert atmosphere; |
- 105827-78-9
1-(6-chloronicotinyl)-2-nitroiminoimidazoline
- 79983-71-4
hexaconazole
| Conditions | Yield |
|---|---|
| at 100 - 110℃; Inert atmosphere; |
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Consensus Reports
Specification
The Hexaconazole with the cas number 79983-71-4, is also called (1)(RS)-2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol ; (2)Anvil ; (3)Anvil (fungicide) ; (4)Anvil L ; (5)Anvil Liquid ; (6)Chlortriafol ; (7)Contaf ; (8)Contaf 5EC ; (9)Hexaconazole ; (10)Hexaconazole [BSI:ISO] ; (11)Sitara ; (12)TDP ; (13)alpha-Butyl-alpha-(2,4-dichlorophenyl)-1H-1,2,4-triazole-1-; (14)ethanol (+-)- ; (15)1H-1,2,4-Triazole-1-ethanol, alpha-butyl-alpha-(2,4-; (16)dichlorophenyl)- ; (17) 1H-1,2,4-Triazole-1-ethanol, alpha-butyl-alpha-(2,4-; (18)dichlorophenyl)-, (+-)- and so on. Hexaconazole belongs to the following product categories: fungicide and pesticide. It should be stored at 0-6°C for preserve.
Properties of Hexaconazole:(1)H bond acceptors: 4 ; (2)H bond donors: 1 ; (3)Freely Rotating Bonds: 7 ; (4)Polar Surface Area: 39.94 Å2 ; (5)Index of Refraction: 1.597 ; (6)Molar Refractivity: 82.43 cm3 ; (7)Molar Volume: 241.6 cm3 ; (8)Polarizability: 32.67 10-24cm3 ; (9)Surface Tension: 46.1 dyne/cm ; (10) Density: 1.3 g/cm3 ; (11)Flash Point: 250.3 °C ; (12)Enthalpy of Vaporization: 79.7 kJ/mol ; (13)Boiling Point: 490.3 °C at 760 mmHg ; (14)Vapour Pressure: 1.99E-10 mmHg at 25°C
When you are using this chemical, please be cautious about it as the following:
Firstly, Hexaconazole is Harmful if swallowed, please Keep out of the reach of children from such harm. Secondly, it is quite toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. Hence, avoid release to the environment, refering to special instructions / safety data sheets. Tirdly, because, it may cause sensitization by skin contact, avoid contact with skin.
You can still convert the following datas into molecular structure :
1. SMILES: Clc1ccc(c(Cl)c1)C(O)(CCCC)Cn2ncnc2
2. InChI: InChI=1/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3
Hexaconazole toxic data can be showed in the following sheet.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| duck | LD50 | oral | > 4gm/kg (4000mg/kg) | Pesticide Manual. Vol. 9, Pg. 470, 1991. | |
| rat | LD50 | oral | 2189mg/kg (2189mg/kg) | Pesticide Manual. Vol. 9, Pg. 470, 1991. | |
| rat | LD50 | skin | > 2gm/kg (2000mg/kg) | Pesticide Manual. Vol. 9, Pg. 470, 1991. |