CAS No.79983-71-4,Hexaconazole Suppliers

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Basic Information

Molecular Structure:
CAS No.:	79983-71-4
Name:	Hexaconazole
Article Data:	11

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

Synthetic route

: 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

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

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

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

: 6046-93-1
copper(II) acetate monohydrate

: 79983-71-4
hexaconazole

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

Conditions

Conditions	Yield
In ethanol at 20℃; for 1h;	68%

: zinc(II) nitrate hexahydrate

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

: 79983-71-4
hexaconazole

: [ZnL34 (DMF)2](NO3)2

Conditions

Conditions	Yield
In ethanol at 20℃; for 4h;	61%

...Expand

: 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

Conditions

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

: C14H17Cl2N3O*C9H10ClN5O2

Conditions

Conditions	Yield
at 100 - 110℃; Inert atmosphere;

: 105827-78-9
1-(6-chloronicotinyl)-2-nitroiminoimidazoline

: 79983-71-4
hexaconazole

: 2C14H17Cl2N3O*C9H10ClN5O2

Conditions

Conditions	Yield
at 100 - 110℃; Inert atmosphere;

: 105827-78-9
1-(6-chloronicotinyl)-2-nitroiminoimidazoline

: 79983-71-4
hexaconazole

: 4C14H17Cl2N3O*C9H10ClN5O2

Conditions

Conditions	Yield
at 100 - 110℃; Inert atmosphere;

: 105827-78-9
1-(6-chloronicotinyl)-2-nitroiminoimidazoline

: 79983-71-4
hexaconazole

: 6C14H17Cl2N3O*C9H10ClN5O2

Conditions

Conditions	Yield
at 100 - 110℃; Inert atmosphere;

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Consensus Reports

Reported in EPA TSCA Inventory.

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)	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.