3,5-Bis(2-cyanoprop-2-yl)toluene
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3,5-Bis(2-cyanoprop-2-yl)toluene
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CAS No:
120511-72-0
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Formula:
C15H18N2
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Chemical Name:
3,5-Bis(2-cyanoprop-2-yl)toluene
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Synonyms:
1,3-Benzenediacetonitrile,α1,α1,α3,α3,5-pentamethyl-;1,3-Benzenediacetonitrile,α,α,α′,α′,5-pentamethyl-;α1,α1,α3,α3,5-Pentamethyl-1,3-benzenediacetonitrile;2,2′-(5-Methyl-1,3-phenylene)di(2-methylpropionitrile);3,5-Bis(2-cyanoprop-2-yl)toluene;3,5-Bis(2-cyano-2-methylethyl)toluene;2-[3-(Cyanodimethylmethyl)-5-methylphenyl]-2-methylpropionitrile;2,2′-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile);2,2′-(5-methylbenzene-1,3-diyl)bis(2-methylpropanenitrile);2-[3-(2-Cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile
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CAS No:
3,5-Bis(2-cyanoprop-2-yl)toluene Basic Attributes
226.32
226.32
601-714-0
3E89N64V9Z
DTXSID40581005
2926900005
Characteristics
47.6
3.5
White crystalline powder
1.002±0.06 g/cm3(Predicted)
124-129 °C @ Solvent: Ethyl acetate, Hexane
339.1±32.0 °C(Predicted)
146.3±19.0 °C
1.511
0mmHg at 25°C
Safety Information
NONH for all modes of transport
P201, P202, P264, P270, P280, P281, P301+P312, P302+P352, P305+P351+P338, P308+P313, P321, P330, P332+P313, P337+P313, P362, P405, P501
H302
|Warning|H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]|P264, P273, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, P362, and P501|Aggregated GHS information provided by 4 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.|Danger|H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]|P201, P202, P261, P264, P270, P271, P280, P281, P301+P312, P302+P352, P304+P340, P305+P351+P338, P308+P313, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 5 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
3,5-Bis(2-cyanoprop-2-yl)toluene Use and Manufacturing
A mixture of 3, 5-bis(cyanomethyl)toluene obtained in Step II (800 g, 4.70 mol), methyl iodide (2935.2 g, 20.68 mol) and dimethylformamide (11.20 L) was cooled to 0° C. to 5° C. Sodium hydride (60percent) dispersion in oil (864.2 g, 36.0 mol) was added in portions over 1 to 1.5 hours. c) Preparation of 2, 2'-(5-Methyl-l, 3-phenylene)di(2-methylpropiononitrile) (II)A solution of 2, 2'-(5-methyl-l, 3-phenylene)diacetonitrile (VI) (5 gm, 0.029 moles) in Nc) NaH (1.25 kg; 49.5mol, 5.5 meq) was added to a solution of 1.53 kg 5-methyl-1, 3-benzenediacetonitrile 3 (9 mol) in 20 1 DMF. The mixture was stirred and cooled to about 10 °C. A solution of 2, 8 1 methyl iodide (45 mol, 5 meq) in 7 1 DMF was added slowly into the cooled mixture. During the addition, the temperature of the reaction mixture was controlled such that 35 °C were not exceeded. After the addition, the mixture was stirred for about 4 hours at room temperature. To the stirred solution 25 1 of HNaH (1.25 kg; 49.5 mol, 5.5 meq) was added to a solution of 1.53 kg 5-methyl-1, 3-benzenediacetonitrile 3 (9 mol) in 20 l DMF. The mixture was stirred and cooled to about 10° C. A solution of 2.8 methyl iodide (45 mol, 5 meq) in 7 l DMF was added slowly into the cooled mixture. During the addition, the temperature of the reaction mixture was controlled such that 35° C. were not exceeded. After the addition, the mixture was stirred for about 4 hours at room temperature. To the stirred solution 25 l of H
3,5-Bis(2-cyanoprop-2-yl)toluene is a labelled intermediate in the synthesis of Anastrozole, an aromatase inhibitor. Used as an antineoplastic. An intermediate in the synthesis of Anastrozole (A637425), an aromatase inhibitor. Used as an antineoplastic.
Computed Properties
Molecular Weight:226.32
XLogP3:3.5
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:2
Exact Mass:226.146998583
Monoisotopic Mass:226.146998583
Topological Polar Surface Area:47.6
Heavy Atom Count:17
Complexity:338
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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3,5-Bis(2-cyanoprop-2-yl)toluene
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