ChemicalBook > CAS DataBase List > 3,5-Bis(2-cyanoprop-2-yl)toluene

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

Product Name
3,5-Bis(2-cyanoprop-2-yl)toluene
CAS No.
120511-72-0
Chemical Name
3,5-Bis(2-cyanoprop-2-yl)toluene
Synonyms
2-(5-methyl-1;AnastrozoleImp.A;Compound PDK0045;1,α3,αAnastrozole Impurity H;Anastrozole EP Impuriyt H;Anastrozole EP Impurity H;Anastrazole EP Impurity-H;α1,α1,α3,α3,5-PentaMethyl-
CBNumber
CB4277147
Molecular Formula
C15H18N2
Formula Weight
226.32
MOL File
120511-72-0.mol
More
Less

3,5-Bis(2-cyanoprop-2-yl)toluene Property

Melting point:
127-130°C
Boiling point:
339.1±32.0 °C(Predicted)
Density 
1.002±0.06 g/cm3(Predicted)
storage temp. 
Sealed in dry,Room Temperature
solubility 
Chloroform (Sparingly), Methanol (Slightly)
form 
Solid
color 
White to Off-White
InChI
InChI=1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3
InChIKey
SJECEXNMZXMXNE-UHFFFAOYSA-N
SMILES
C1(=CC(C)=CC(C(C)(C)C#N)=C1)C(C)(C)C#N
CAS DataBase Reference
120511-72-0(CAS DataBase Reference)
More
Less

Safety

HS Code 
2926900005
More
Less

Hazard and Precautionary Statements (GHS)

Symbol(GHS)
Signal word
Warning
Hazard statements

H302Harmful if swallowed

H315Causes skin irritation

H319Causes serious eye irritation

H335May cause respiratory irritation

Precautionary statements

P261Avoid breathing dust/fume/gas/mist/vapours/spray.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

More
Less

N-Bromosuccinimide Price

TRC
Product number
T303615
Product name
α,α,α’,α’-Tetramethyl-5-methyl-1,3-benzenediacetonitrile
Packaging
1g
Price
$75
Updated
2021/12/16
AK Scientific
Product number
J55490
Product name
alpha,alpha,alpha',alpha',5-Pentamethyl-1,3benzenediacetonitrile
Packaging
5g
Price
$55
Updated
2021/12/16
Apolloscientific
Product number
OR315770
Product name
3,5-Bis(2-cyanoprop-2-yl)toluene
Packaging
5g
Price
$108
Updated
2021/12/16
Apolloscientific
Product number
OR315770
Product name
3,5-Bis(2-cyanoprop-2-yl)toluene
Packaging
25g
Price
$284
Updated
2021/12/16
Medical Isotopes, Inc.
Product number
D67247
Product name
α,α,α??,α??-Tetramethyl-5-methyl-1,3-benzenediacetonitrile-d12
Packaging
5mg
Price
$625
Updated
2021/12/16
More
Less

3,5-Bis(2-cyanoprop-2-yl)toluene Chemical Properties,Usage,Production

Chemical Properties

3,5-Bis(2-cyanoprop-2-yl)toluene is White Solid

Uses

An intermediate in the synthesis of Anastrozole (A637425), an aromatase inhibitor. Used as an antineoplastic.

Uses

α,α,α’,α’-Tetramethyl-5-methyl-1,3-benzenediacetonitrile (Anastrozole EP Impurity H) is an intermediate in the synthesis of Anastrozole (A637425), an aromatase inhibitor. Used as an antineoplastic.

Uses

3,5-Bis(2-cyanoprop-2-yl)toluene is a labelled intermediate in the synthesis of Anastrozole, an aromatase inhibitor. Used as an antineoplastic.

Synthesis

120511-74-2

74-88-4

120511-72-0

General procedure for the synthesis of 5,α,α,α,α',α'-pentamethyl-1,3-benzenediacetonitrile from 2,2'-(5-methyl-1,3-phenylene)bisacetonitrile and iodomethane: A mixture of 3,5-bis(cyano-methyl)toluene (800 g, 4.70 mol), methyl iodide (2,935.2 g, 20.68 mol) and dimethylformamide (11.20 L) was was cooled to 0°C to 5°C. A dispersion of 60% sodium hydride in mineral oil (864.2 g, 36.0 mol) was added in batches over 1 to 1.5 hours. Subsequently, the reaction mixture was gradually warmed to room temperature and stirred continuously for 2 to 2.5 hours. The progress of the reaction was monitored by thin layer chromatography (TLC, unfolding agent was hexane: ethyl acetate = 7.5:2.5). After confirming the completion of the reaction, ethyl acetate was added to quench the excess sodium hydride. The reaction mixture was diluted with water and extracted with dichloromethane (3 x 5 L). The organic phase was combined and washed with brine (5 L). The organic phase was decolorized with activated charcoal for 1 h at room temperature and subsequently concentrated to dryness under reduced pressure at 40°C to 45°C. The resulting residue was dissolved in carbon tetrachloride (2400 mL) at 70°C to 75°C and gradually cooled to 10°C to 15°C with stirring for 1 hour. The solution was further cooled to -5°C to 0°C and stirring was continued for 3 hours. Finally, the stirred suspension was filtered, the filter cake was washed with pre-cooled carbon tetrachloride (500 mL) and dried under vacuum at 40 °C to 45 °C to give 3,5-bis(1-cyano-1-methylethyl)toluene (748.0 g, 70.3% yield).

References

[1] Organic and Biomolecular Chemistry, 2007, vol. 5, # 18, p. 2940 - 2952
[2] Patent: WO2006/836, 2006, A1. Location in patent: Page/Page column 2; 9-10; 14; Figure 2
[3] Patent: US2006/189670, 2006, A1. Location in patent: Page/Page column 5-7
[4] Patent: WO2007/39913, 2007, A1. Location in patent: Page/Page column 13-14
[5] Patent: US2008/207915, 2008, A1. Location in patent: Page/Page column 5

3,5-Bis(2-cyanoprop-2-yl)toluene Preparation Products And Raw materials

Raw materials

Preparation Products

More
Less

3,5-Bis(2-cyanoprop-2-yl)toluene Suppliers

Canada 1 China 252 Europe 2 Germany 2 India 22 Ukraine 1 United Kingdom 8 United States 26 Global 314
Hangzhou Lenny Technology Co. , Ltd.
Tel
571-88086013
Fax
0571- 88088387
Email
sunnie@rdpharm.com
Country
China
ProdList
105
Advantage
60
J & K SCIENTIFIC LTD.
Tel
18210857532; 18210857532
Fax
86-10-82849933
Email
jkinfo@jkchemical.com
Country
China
ProdList
96815
Advantage
76
Capot Chemical Co., Ltd
Tel
+86 (0) 571 85 58 67 18
Fax
0086-571-85864795
Country
China
ProdList
18207
Advantage
66
Adamas Reagent, Ltd.
Tel
400-6009262 16621234537
Fax
021-64823266
Email
chenyj@titansci.com
Country
China
ProdList
14101
Advantage
59
Shanghai Harvest Chemical Industrial Co., Ltd.
Tel
021-31038972,31038973 17321035817
Fax
+86-21-51385350
Email
sales@harvest-chem.com
Country
China
ProdList
2816
Advantage
64
Shanghai Hanhong Scientific Co.,Ltd.
Tel
021-54306202 13764082696
Email
info@hanhongsci.com
Country
China
ProdList
42934
Advantage
64
Chemsky（shanghai）International Co.,Ltd.
Tel
021-50135380
Email
shchemsky@sina.com
Country
China
ProdList
32321
Advantage
50
Shanghai Ennopharm Co., Ltd.
Tel
+86 (21) 6435-5022
Country
China
ProdList
4267
Advantage
65
Syntechem Co.,Ltd
Tel
Fax
E-Mail Inquiry
Email
info@syntechem.com
Country
China
ProdList
12984
Advantage
57
Tianjin heowns Biochemical Technology Co., Ltd.
Tel
400 638 7771
Email
sales@heowns.com
Country
China
ProdList
14435
Advantage
57
More
Less

View Lastest Price from 3,5-Bis(2-cyanoprop-2-yl)toluene manufacturers

WUHAN FORTUNA CHEMICAL CO., LTD
Product
3,5-Bis(2-cyanoprop-2-yl)toluene 120511-72-0
Price
US $0.00-0.00/Kg/Drum
Min. Order
1KG
Purity
98.5%min
Supply Ability
500kg
Release date
2021-09-17
Henan Aochuang Chemical Co.,Ltd.
Product
3,5-Bis(2-cyanoprop-2-yl)toluene 120511-72-0
Price
US $0.00-0.00/kg
Min. Order
1kg
Purity
98%
Supply Ability
1Ton
Release date
2022-09-28
Career Henan Chemical Co
Product
3,5-Bis(2-cyanoprop-2-yl)toluene 120511-72-0
Price
US $10.00/KG
Min. Order
1KG
Purity
99%
Supply Ability
1000kg
Release date
2018-07-27

120511-72-0, 3,5-Bis(2-cyanoprop-2-yl)tolueneRelated Search:

Methyl 4-cyanobenzoate BROMOPENTAMETHYLBENZENE 2,2-Dibromo-2-cyanoacetamide Methyl acetate Tribenuron methyl Pirimiphos-methyl 4-BROMO-2,2-DIPHENYLBUTYRONITRILE 3'-(Trifluoromethyl)acetophenone Methyl salicylate Pentamethylbenzene Diphenylacetonitrile 2'-Methylacetophenone Kresoxim-methyl p-Nitrophenylacetonitrile METSULFURON METHYL Ibandronate sodium monohydrate Thiophanate-methyl 1,2,3-Triacetyl-5-deoxy-D-ribose

  • PENTAMETHYL-1,3-BENZENEDIACETONITRILE
  • 2,2'-(5-METHYL-1,3-PHENYLENE)DI(2-METHYLPROPANENITRILE)
  • 2,2'-(5-methyl-1,3-phenylene)di(2-methylpropionitrile)
  • 3,5-Bis (2-cyanoisopropyl ) toluene
  • 2,2’-(5-Methyl-1,3-phenylene)-di(2-methylpropiononitrile
  • 2,2-(5-Methyl-1,3-Phenylene)-Bis-(2-Methyl-Propionitrile)
  • 3,5-Bis(2-Cyanoisopropyl)Toluene(ForAnastrozole)
  • 2,2-(5-methyl-1,3-phenylene)di(2-methylpropiononitrile (intermediate of anastrozole)
  • 5-a,a,a',a'-Pentamethyl-1,3-Benzenediacetonitrile
  • -(5-Methyl-1,3-phenylene)-di(2-methylpropiononitrile
  • A,A,A'',A'',5-PENTAMETHYL1,3 BENZENEDIACETONITRIL
  • 2-[3-(CYANO-DIMETHYL-METHYL)-5-METHYL-PHENYL]-2-METHYLPROPIONITRIL
  • 2,2’-(5-Methyl-m-phenylene)bis-(2-methyl-propionitrile)
  • A,A,A',A',5-PENTAMETHYL-1,3 BENZENEDIACETONITRILE
  • 5-PENTAMETHYL-1,3-BENZENEDIACETONITRILE
  • 3,5-Bis(2-cyanoprop-2-yl)toluene
  • 3,5-DI[(2,2-DIMETHYL)CYANOMETHYL]TOLUENE
  • 2-[3-(Cyanodimethylmethyl)-5-methylphenyl]-2-methylpropionitrile
  • 1,3-Benzenediacetonitrile, α,α,α',α',5-pentamethyl-
  • 3,5-Bis(2-cyanoprop-2-yl)toluene 2,2'-(5-Methyl-1,3-phenylene)di(2-methylpropionitrile)a,a,a',a',5-Pentamethyl-1,3-benzenediacetonitrile
  • 3,5-BIS(2-CYANOPROP-2-YL)TOLUENE,98%
  • α,α,α',α',5-pentamethyl-1,3-benzenediacetonitril
  • α,α,α’,α’-Tetramethyl-5-methyl-1,3-benzenediacetonitrile
  • 2-[3-(1-cyano-1-methylethyl)-5-methylphenyl]-2-methylpropanenitrile
  • Anastrozole Related Compound A (20 mg) (2,2'-(5-methyl-1,3-phenylene)bis(2-methylpropanenitrile))
  • 2-[2-(1-cyano-1-Methylethyl)-5-Methylphenyl]-2-Methylpropanenitrile
  • α1,α1,α3,α3,5-PentaMethyl-
  • α,α,α',α'-TetraMethyl-5-Methyl-1,3-benzenediacetonitrile-d12
  • Anastrozole Related CoMpound A
  • <sup>1</sup>,&alpha
  • <sup>3</sup>,&alpha
  • <sup>3</sup>,5-pentaMethyl-
  • 1,3-Benzenediacetonitrile, &alpha
  • 2-(5-methyl-1
  • 3-phenylene)-bis-(2-methyl-propionitrile)
  • Anastrozole USP Related Compound A
  • Anastrozole EP Impuriyt H
  • 1,3-Benzenediacetonitrile,a1,a1,a3,a3,5-pentaMethyl-
  • 2,2'-(5-Methyl-1,3-phenylene)di(2-Methylpropionoitrile)
  • 2,2,2'2'-(5-Methyl-1,3-phenylene)-dimethyl-propionitrile
  • Anastrozole EP Impurity H
  • Anastrozole Impurity 13（EP Impurity H）
  • 2,2'-(5-methylbenzene-1,3-diyl)bis(2-methylpropanenitrile)
  • 2-[3-(1-cyanoethyl)-5-methylphenyl]-2-methylpropanenitrile
  • 2,2'-(5-Methylbenzene-1,3-diyl)bis(
  • 1,3-Benzenediacetonitrile, α1,α1,α3,α3,5-pentamethyl-
  • 2-[3-(2-cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile
  • 3,5-Bis(2-cyanoprop-2-yl)toluene(For export only)
  • Anastrozole Impurity 13（Anastrozole EP Impurity H）
  • 3,5-Bis(2-cyanoprop-2-yl)toluene ISO 9001：2015 REACH
  • 2,2'-(5-Methyl-1,3-phenylene)di(2-methylpropionitrile) for anastrozole
  • 2,2'-(5-Methyl-1,3-phenylene)bis
  • Anastrozole EP Impurity H/ Anastrozole Related Compound A
  • Anastrozole EP Impurity HQ: What is Anastrozole EP Impurity H Q: What is the CAS Number of Anastrozole EP Impurity H Q: What is the storage condition of Anastrozole EP Impurity H Q: What are the applications of Anastrozole EP Impurity H
  • Anastrozole Related Compound A (2,2''-(5-methyl-1,3-phenylene)bis(2-methylpropanenitrile)) (1034818)
  • α,α,α'',α''-Tetramethyl-5-methyl-1,3-benzenediacetonitrile
  • 2,2'-(5-methyl-1,2-phenylene)-di(2-methylpropiononitrile)
  • g . 2,2′-[5-(4h -1,2,4-tri a zol-4-ylme th yl)b e nze ne -1,3-d i yl]b i s(2-me th ylpropa ne ni tri le ),