CAS No.112809-25-3,4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	112809-25-3
Name:	4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile
Article Data:	15

Formula:	C₁₀H₈N₄
Molecular Weight:	184.2
Synonyms:	1-(4-Cyanobenzyl)-1,2,4-triazole;4-1-(1,2,4-Triazolyl)-methyl-benzonitrile;4-2[1-(1,2,4-Triazol-1-yl)methyl]benzonitrile;4-[(1H-1,2,4-Triazol-1-yl)methyl]benzonitrile;
Density:	1.19 g/cm³
Melting Point:	69-72 ºC
Boiling Point:	412.1 ºC at 760 mmHg
Flash Point:	203 ºC
Appearance:	White crystalline powder
Hazard Symbols:	Xn
Risk Codes:	10-20/21/22
Safety:	16-22-36/37/39
PSA:	65.36000
LogP:	1.26718

Synthetic route

: 288-88-0
1,2,4-Triazole

: 17201-43-3
4-cyanobenzyl bromide

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In acetone for 16h; Reflux;	97%
With potassium carbonate; potassium iodide In acetone Inert atmosphere; Reflux;	56%
With potassium carbonate In isopropyl alcohol at 60 - 65℃; for 1h; Product distribution / selectivity;

: 288-88-0
1,2,4-Triazole

: 874-86-2
4-cyanobenzyl chloride

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In acetone at 60℃; for 5h; Concentration; Temperature;	84.51%
With sodium hydroxide In N,N-dimethyl-formamide at 160℃; for 18h;	73%

: 290-87-9
1,3,5-Triazine

: 4-cyanophenylmethyl hydrazine

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
Stage #1: 4-cyanophenylmethyl hydrazine With hydrogenchloride In methanol; water at 10 - 15℃; Stage #2: 1,3,5-Triazine In methanol; water Reflux;	74.5%

: 41253-21-8
sodium triazole

: 17201-43-3
4-cyanobenzyl bromide

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With sodium triazolate (NAT) In ISOPROPYLAMIDE at -16 - 24℃; for 0.5 - 2h; Product distribution / selectivity;	67%
With potassium tert-butylate In N,N-dimethyl-formamide at 22℃; for 0.2h; Product distribution / selectivity;	61%
With sodium triazolate (NAT) In 1-methyl-pyrrolidin-2-one at -30 - 20℃; for 0.5 - 2h; Product distribution / selectivity;	57%

: 288-88-0
1,2,4-Triazole

: 17201-43-3
4-cyanobenzyl bromide

A: 112809-27-5
4-[(1-(1,3,4-triazolyl)-methyl)]benzonitrile

B: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate; potassium iodide In acetone at 55℃; for 8h; Product distribution / selectivity;
With potassium carbonate In isopropyl alcohol at 20 - 65℃; for 1h; Product distribution / selectivity;
With potassium carbonate In isopropyl alcohol at 20 - 65℃;
Stage #1: 1,2,4-Triazole; 4-cyanobenzyl bromide With potassium carbonate; potassium iodide In methanol; acetone at 25 - 35℃; Inert atmosphere; Stage #2: With acetic acid In water pH=6 - 7;

...Expand

: 112809-26-4
4-(1H-1,2,4-triazol-1-ylmethyl)benzonitrile hydrochloride

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With sodium hydroxide In dichloromethane; water for 0.333333h; Product distribution / selectivity;

: sodium 1,2,3-triazolate

: 17201-43-3
4-cyanobenzyl bromide

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 10 - 30℃; for 2.5h;

: 17201-43-3
4-cyanobenzyl bromide

: potassium 1,2,4-triazolate

A: 112809-27-5
4-[(1-(1,3,4-triazolyl)-methyl)]benzonitrile

B: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at -10 - 5℃; for 0.5h; Product distribution / selectivity;

...Expand

: 17201-43-3
4-cyanobenzyl bromide

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
Stage #1: 1,2,4-Triazole With caesium carbonate; potassium iodide In acetone at 55℃; for 4h; Stage #2: 4-cyanobenzyl bromide In dichloromethane; acetone at 20℃; for 5h; Product distribution / selectivity; Heating / reflux;

: 4-[(1-(1,2,4-triazolyl)methyl)]benzonitrile oxalate salt

: 112809-25-3
4-((1H-1,2,4-triazole-1-yl)methyl)benzonitrile

Conditions

Conditions	Yield
With sodium hydroxide In n-heptane; dichloromethane; water pH=7 - 8;

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Chemistry

Product Name: 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile
The Molecular formula of 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile(112809-25-3): C₁₀H₈N₄
The Molecular Weight of 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile(112809-25-3): 184.2
Molecular Structure :

Melting point: 69 °C
Appearance: White Solid
Synonyms: INTERMEDIATE OF LETROZOLE; 4-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BENZONITRILE;4-(1H-1,2,4-TRIAZOLYLMETHYL)BENZONITRILE;4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile 97%;4-[1-(4-CYANOPHENYL)-HYDROXYMETHYL]-BENZONITRILE;4-[1-(1,2,4-triazolyl)-methyl-benzonitrile;4-1-(1,2,4-Triazolyl)-methyl-benzonitril;4-((1H-1,2,4-triazol-1-yl)methyl)benzonitrile (intermediate of letrozole);

Uses

4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile(112809-25-3) is used as pharmaceutical intermediates.

Safety Profile

The Hazard Codes of 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile(112809-25-3):

Xn
The Risk Statements information of 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile(112809-25-3):
10: Flammable
20/21/22: Harmful by inhalation, in contact with skin and if swallowed
The Safety Statements information of 4-(1H-1,2,4-Triazol-1-ylmethyl)benzonitrile(112809-25-3):
16: Keep away from sources of ignition - No smoking
22: Do not breathe dust
36/37/39: Wear suitable protective clothing, gloves and eye/face protection