Product Name

  • Name

    Hexaconazole

  • EINECS 413-050-7
  • CAS No. 79983-71-4
  • Article Data11
  • CAS DataBase
  • Density 1.3 g/cm3
  • Solubility 17 mg l-1(20 °C)
  • Melting Point 111 °C
  • Formula C14H17Cl2N3O
  • Boiling Point 490.3 °C at 760 mmHg
  • Molecular Weight 314.214
  • Flash Point 250.3 °C
  • Transport Information UN3077 9/PG 3
  • Appearance
  • Safety 2-24-37-61
  • Risk Codes 22-43-51/53
  • Molecular Structure Molecular Structure of 79983-71-4 (Hexaconazole)
  • Hazard Symbols HarmfulXn, DangerousN
  • 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;
  • PSA 50.94000
  • LogP 3.66290

Synthetic route

n-butyl magnesium bromide
693-03-8

n-butyl magnesium bromide

1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone
58905-16-1

1-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-yl)ethanone

hexaconazole
79983-71-4

hexaconazole

Conditions
ConditionsYield
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%
1-(2,4-dichlorophenyl)-2-(4-amino-4H-1,2,4-triazoliumyl)ethanone chloride
118227-30-8

1-(2,4-dichlorophenyl)-2-(4-amino-4H-1,2,4-triazoliumyl)ethanone chloride

hexaconazole
79983-71-4

hexaconazole

Conditions
ConditionsYield
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
2,2',4'-trichloroacetophenone
4252-78-2

2,2',4'-trichloroacetophenone

hexaconazole
79983-71-4

hexaconazole

Conditions
ConditionsYield
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
copper(II) acetate monohydrate
6046-93-1

copper(II) acetate monohydrate

hexaconazole
79983-71-4

hexaconazole

2C14H17Cl2N3O*Cu(2+)*2C2H3O2(1-)

2C14H17Cl2N3O*Cu(2+)*2C2H3O2(1-)

Conditions
ConditionsYield
In ethanol at 20℃; for 1h;68%
zinc(II) nitrate hexahydrate

zinc(II) nitrate hexahydrate

N,N-dimethyl-formamide
68-12-2, 33513-42-7

N,N-dimethyl-formamide

hexaconazole
79983-71-4

hexaconazole

[ZnL34 (DMF)2](NO3)2

[ZnL34 (DMF)2](NO3)2

Conditions
ConditionsYield
In ethanol at 20℃; for 4h;61%
...Expand
hexaconazole
79983-71-4

hexaconazole

(+)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol

(+)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol

(-)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol

(-)-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)hexan-2-ol

Conditions
ConditionsYield
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;
1-(6-chloronicotinyl)-2-nitroiminoimidazoline
105827-78-9

1-(6-chloronicotinyl)-2-nitroiminoimidazoline

hexaconazole
79983-71-4

hexaconazole

C14H17Cl2N3O*C9H10ClN5O2

C14H17Cl2N3O*C9H10ClN5O2

Conditions
ConditionsYield
at 100 - 110℃; Inert atmosphere;
1-(6-chloronicotinyl)-2-nitroiminoimidazoline
105827-78-9

1-(6-chloronicotinyl)-2-nitroiminoimidazoline

hexaconazole
79983-71-4

hexaconazole

2C14H17Cl2N3O*C9H10ClN5O2

2C14H17Cl2N3O*C9H10ClN5O2

Conditions
ConditionsYield
at 100 - 110℃; Inert atmosphere;
1-(6-chloronicotinyl)-2-nitroiminoimidazoline
105827-78-9

1-(6-chloronicotinyl)-2-nitroiminoimidazoline

hexaconazole
79983-71-4

hexaconazole

4C14H17Cl2N3O*C9H10ClN5O2

4C14H17Cl2N3O*C9H10ClN5O2

Conditions
ConditionsYield
at 100 - 110℃; Inert atmosphere;
1-(6-chloronicotinyl)-2-nitroiminoimidazoline
105827-78-9

1-(6-chloronicotinyl)-2-nitroiminoimidazoline

hexaconazole
79983-71-4

hexaconazole

6C14H17Cl2N3O*C9H10ClN5O2

6C14H17Cl2N3O*C9H10ClN5O2

Conditions
ConditionsYield
at 100 - 110℃; Inert atmosphere;
1-(6-chloronicotinyl)-2-nitroiminoimidazoline
105827-78-9

1-(6-chloronicotinyl)-2-nitroiminoimidazoline

hexaconazole
79983-71-4

hexaconazole

8C14H17Cl2N3O*C9H10ClN5O2

8C14H17Cl2N3O*C9H10ClN5O2

Conditions
ConditionsYield
at 100 - 110℃; Inert atmosphere;
hexaconazole
79983-71-4

hexaconazole

A

(R)-(+)-α-butyl-α-(2,4-dichlorophenyl)-1,2,4-triazole-1-ethanol
221627-81-2

(R)-(+)-α-butyl-α-(2,4-dichlorophenyl)-1,2,4-triazole-1-ethanol

B

(S)-(-)-α-butyl-α-(2,4-dichlorophenyl)-1,2,4-triazole-1-ethanol
221627-82-3

(S)-(-)-α-butyl-α-(2,4-dichlorophenyl)-1,2,4-triazole-1-ethanol

Conditions
ConditionsYield
With colistin sulfate-based polymer monolithic column In methanol; water at 20℃; Resolution of racemate; Green chemistry; enantioselective reaction;
In methanol; water at 20℃; Reagent/catalyst; Solvent; Resolution of racemate;

Hexaconazole Consensus Reports

Reported in EPA TSCA Inventory.

Hexaconazole 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.

 

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