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120511-84-4

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Basic Information
CAS No.: 120511-84-4
Name: 3,5-Bis(2-cyanoprop-2-yl)benzyl bromide
Article Data: 19
Cas Database
Molecular Structure:
Molecular Structure of 120511-84-4 (3,5-Bis(2-cyanoprop-2-yl)benzyl bromide)
Formula: C15H17BrN2
Molecular Weight: 305.217
Synonyms: 2,2-(5-Bromomethyl-1,3-phenylene di(2-methylpropiononitrile);1,3-Benzenediacetonitrile,5-(bromomethyl)-a,a,a',a'-tetramethyl- (9CI);3,5-Bis(1-cyano-1-methylethyl)benzyl bromide;
EINECS: 601-717-7
Density: 1.277 g/cm3
Melting Point: 98-100 ºC
Boiling Point: 379.996 ºC at 760 mmHg
Flash Point: 183.615 ºC
Appearance: Off-White Solid
PSA: 47.58000
LogP: 4.18386
Related products
Synthetic route
120511-72-0

3,5-bis(2-cyanoprop-2-yl)toluene

120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

Conditions
ConditionsYield
With N-Bromosuccinimide; dibenzoyl peroxide In tetrachloromethane for 2 - 2.5h; Heating / reflux;87%
With N-Bromosuccinimide In dichloromethane for 4h; Product distribution / selectivity; UV-irradiation; Heating / reflux;85%
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In acetonitrile at 75 - 80℃; for 3h; Solvent; Reagent/catalyst;85%
288-88-0

1,2,4-Triazole

120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

120511-73-1

anastrozol

Conditions
ConditionsYield
With potassium tert-butylate In toluene at 9 - 21℃; for 4.5h;100%
With tetrabutylammomium bromide; potassium hydroxide In water; toluene at 75 - 80℃; for 2h; Solvent; Temperature; Reagent/catalyst;82%
With tetrabutylammomium bromide; potassium carbonate; potassium hydroxide In toluene at 85 - 90℃; for 5h;47%
584-13-4

4-amino-1,2,4-triazole

120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

4-amino-1-[3,5-bis(1-cyano-1-methylethyl)benzyl]-4H-1,2,4-triazolium bromide

Conditions
ConditionsYield
In acetonitrile for 12h; Reflux;93%
In isopropyl alcohol at 0 - 85℃; for 10 - 10.5h;65%
In isopropyl alcohol at 20 - 85℃;
In isopropyl alcohol at 80 - 85℃; for 5h;
for 3h; Reflux; Industrial scale;
120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

41253-21-8

sodium triazole

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrochloride

Conditions
ConditionsYield
Stage #1: 2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile; sodium triazole With potassium carbonate In DMF (N,N-dimethyl-formamide) at 20℃;
Stage #2: With hydrogenchloride In DMF (N,N-dimethyl-formamide); water; toluene Product distribution / selectivity;		84%
120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

1,2-bis[3,5-bis(2-cyanoisopropyl)phenyl]ethane

Conditions
ConditionsYield
With magnesium; methyl iodide In tetrahydrofuran at 65 - 70℃; for 2h; Reagent/catalyst; Grignard Reaction; Inert atmosphere;46.2%
120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

41253-21-8

sodium triazole

120511-73-1

anastrozol

Conditions
ConditionsYield
Stage #1: 2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile; sodium triazole In N,N-dimethyl-formamide at 45 - 50℃; for 4h;
Stage #2: With hydrogenchloride; water at 50℃; pH=2;
Stage #3: With ammonia In water at 0 - 5℃; pH=8 - 9;		34%
In N,N-dimethyl-formamide at 20℃; for 1h;34%
In N,N-dimethyl-formamide at 20℃; for 1h;34%
120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

41253-21-8

sodium triazole

876514-43-1

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrobromide

Conditions
ConditionsYield
Stage #1: 2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile; sodium triazole With potassium carbonate In DMF (N,N-dimethyl-formamide) at 20℃;
Stage #2: With hydrogen bromide In DMF (N,N-dimethyl-formamide); water; toluene
120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

41253-21-8

sodium triazole

A

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrochloride

B

2,2'-[5-(4H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methyl-propionitrile) hydrochloride

Conditions
ConditionsYield
Stage #1: 2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile; sodium triazole With potassium carbonate In DMF (N,N-dimethyl-formamide) at 20℃; for 4h;
Stage #2: With hydrogenchloride In toluene for 0.25h; Product distribution / selectivity;
...Expand
288-88-0

1,2,4-Triazole

120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

A

2,2'-[5-(1H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methylpropionitrile) hydrochloride

B

2,2'-[5-(4H-1,2,4-triazol-1-ylmethyl)-1,3-phenylene]-di(2-methyl-propionitrile) hydrochloride

Conditions
ConditionsYield
Stage #1: 1,2,4-Triazole; 2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile With potassium carbonate In DMF (N,N-dimethyl-formamide); isopropyl alcohol at 20℃; for 20h;
Stage #2: With hydrogenchloride In toluene for 2h; Product distribution / selectivity;
...Expand
120511-84-4

2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile

120511-73-1

anastrozol

Conditions
ConditionsYield
Stage #1: 1,2,4-Triazole With sodium hydroxide In 1-methyl-pyrrolidin-2-one at 20 - 60℃; for 14 - 55h;
Stage #2: 2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile In 1-methyl-pyrrolidin-2-one at -26 - -20℃; for 18 - 26h;
Stage #3: With acetic acid In 1-methyl-pyrrolidin-2-one pH=6.5 - 7; Product distribution / selectivity;
Raw Materials
120511-72-0
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120511-72-0
120511-73-1
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Chemistry

Molecular Formula: C15H17BrN2
Molecular Weight: 305.22 g/mol
Melting point: 98-100 °C
Index of Refraction: 1.544
Density: 1.277 g/cm3
Flash Point: 183.615 °C
Surface Tension: 42.08 dyne/cm
Enthalpy of Vaporization: 62.809 kJ/mol
Boiling Point: 379.996 °C at 760 mmHg
Following is the structure of 3,5-Bis(2-cyanoprop-2-yl)benzyl bromide (CAS NO.120511-84-4): 
     
Product Category of of 3,5-Bis(2-cyanoprop-2-yl)benzyl bromide (CAS NO.120511-84-4): Anastrozole; Intermediate of Anastrozole; Methyl Halides; Phenyls & Phenyl-Het; Anastrazole
SMILES: BrCc1cc(cc(c1)C(C#N)(C)C)C(C#N)(C)C
InChI: InChI=1/C15H17BrN2/c1-14(2,9-17)12-5-11(8-16)6-13(7-12)15(3,4)10-18/h5-7H,8H2,1-4H3
InChIKey: IHXHGCDOJLOZML-UHFFFAOYAL

Specification

 3,5-Bis(2-cyanoprop-2-yl)benzyl bromide , its cas register number is 120511-84-4. It also can be called 2,2'-(5-Bromomethyl-1,3-phenylene di(2-methylpropiononitrile) ; 5-(Bromomethyl)-a,a,a',a'-tetramethyl-1,3-benzenediacetonitrile ; and 3,5-Bis(2-cyanoprop-2-yl)benzyl bromide .