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| CAS No.: | 120511-72-0 |
|---|---|
| Name: | 1,3-Benzenediacetonitrile, α1,α1,α3,α3,5-pentamethyl- |
| Article Data: | 74 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C15H18N2 |
| Molecular Weight: | 226.321 |
| Synonyms: | 1,3-Benzenediacetonitrile,α,α,α',α',5-pentamethyl- (9CI);2,2'-(5-Methyl-1,3-phenylene)di(2-methylpropionitrile);2-[3-(Cyanodimethylmethyl)-5-methylphenyl]-2-methylpropionitrile;3,5-Bis(2-cyano-2-methylethyl)toluene; |
| EINECS: | 1806241-263-5 |
| Density: | 1.002 g/cm3 |
| Melting Point: | 127-130 °C |
| Boiling Point: | 339.089 °C at 760 mmHg |
| Flash Point: | 146.304 °C |
| Solubility: | N/A |
| Appearance: | White crystalline powder |
| Hazard Symbols: | N/A |
| Risk Codes: | N/A |
| Safety: | |
| Transport Information: | N/A |
| PSA: | 47.58000 |
| LogP: | 3.59736 |
- 120511-73-1Anastrozole
- 120511-74-21,3-Benzenediacetonitrile,5-methyl-
- 120511-84-41,3-Benzenediacetonitrile,5-(bromomethyl)-a1,a1,a3,a3-tetramethyl-
- 120-51-4Benzyl benzoate
- 1205-17-01,3-Benzodioxole-5-propanal,a-methyl-
- 120519-47-3Octadecane-1-sulfonic acid
- 120-52-52,5-Cyclohexadiene-1,4-dione,1,4-bis(O-benzoyloxime)
- 1205-30-74-Chloro-5-sulphamoylbenzoic acid
- 12053-18-8Oxocopper; oxo-(oxochromiooxy)chromium
- 12053-27-9Chromium nitride (Cr2N)
- 120511-74-2
(3-cyanomethyl-5-methyl-phenyl)-acetonitrile
- 74-88-4
methyl iodide
- 120511-72-0
3,5-bis(2-cyanoprop-2-yl)toluene
| Conditions | Yield |
|---|---|
| With sodium hydride In N,N-dimethyl-formamide at 20℃; for 12h; | 88% |
| With sodium hydride | 79% |
| With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃; for 3 - 3.5h; | 70.3% |
- 120511-74-2
(3-cyanomethyl-5-methyl-phenyl)-acetonitrile
- 80-48-8
methyl p-toluene sulfonate
- 120511-72-0
3,5-bis(2-cyanoprop-2-yl)toluene
| Conditions | Yield |
|---|---|
| With sodium hydride In N,N-dimethyl-formamide at 0℃; Inert atmosphere; | 86% |
- 1611-92-3
3,5-dibromotoluene
- 851233-80-2
potassium 2-cyano-2-methyl-propanoate
- 120511-72-0
3,5-bis(2-cyanoprop-2-yl)toluene
| Conditions | Yield |
|---|---|
| With bis(η3-allyl-μ-chloropalladium(II)); 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene In 1,3,5-trimethyl-benzene at 20 - 140℃; for 3.16667h; Inert atmosphere; Sealed tube; chemoselective reaction; | 84% |
- 22426-30-8
2-cyano-2-methylpropanoic acid
- 49617-79-0
1,3-diiodo-5-methylbenzene
- 120511-72-0
3,5-bis(2-cyanoprop-2-yl)toluene
| Conditions | Yield |
|---|---|
| With 1,10-Phenanthroline; copper (I) acetate; caesium carbonate In dimethyl sulfoxide at 140℃; for 10h; Reagent/catalyst; Inert atmosphere; Large scale; | 83.9% |
- 22426-30-8
2-cyano-2-methylpropanoic acid
- 1611-92-3
3,5-dibromotoluene
- 120511-72-0
3,5-bis(2-cyanoprop-2-yl)toluene
| Conditions | Yield |
|---|---|
| With [2,2]bipyridinyl; copper(l) iodide In N,N-dimethyl-formamide at 150℃; for 12h; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; | 81.1% |
- 22426-30-8
2-cyano-2-methylpropanoic acid
- 120511-72-0
3,5-bis(2-cyanoprop-2-yl)toluene
| Conditions | Yield |
|---|---|
| With copper(l) iodide; bathophenanthroline; potassium tert-butylate In 5,5-dimethyl-1,3-cyclohexadiene for 48h; Inert atmosphere; Reflux; | 78.8% |
- 120511-73-1
anastrozol
A
- 120511-72-0
3,5-bis(2-cyanoprop-2-yl)toluene
| Conditions | Yield |
|---|---|
| With tetraethylammonium perchlorate; triethylamine In dimethyl sulfoxide at 20℃; for 9h; Electrolysis; Green chemistry; | A 47% B 26% |
- 74-88-4
methyl iodide
- 120511-72-0
3,5-bis(2-cyanoprop-2-yl)toluene
| Conditions | Yield |
|---|---|
| Stage #1: (3-cyanomethyl-5-methyl-phenyl)-acetonitrile With potassium tert-butylate In N,N-dimethyl-formamide at 15 - 20℃; for 4 - 5h; Stage #2: methyl iodide In N,N-dimethyl-formamide for 1h; |
- 120511-84-4
2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile
- 41253-21-8
sodium triazole
A
- 120511-72-0
3,5-bis(2-cyanoprop-2-yl)toluene
B
- 120511-92-4
α,α,α',α'-tetramethyl-5-(4H-1,2,4-triazol-4ylmethyl)-1,3-benzene-diacetonitrile
C
- 120511-73-1
anastrozol
| Conditions | Yield |
|---|---|
| In N,N-dimethyl-formamide at -10 - -5℃; for 0.75h; Product distribution / selectivity; |
- 120511-72-0
3,5-bis(2-cyanoprop-2-yl)toluene
- 120511-84-4
2-[3-bromomethyl-5-(cyanodimethylmethyl)phenyl]-2-methylpropanenitrile
| Conditions | Yield |
|---|---|
| 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% |
- 58-86-6D(+)-Xylose
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- 220000-87-32-Pyridinecarboxamide,4-chloro-N-methyl-
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- 141-53-7Sodium formate
- 8001-54-5Quaternary ammonium compounds, alkylbenzyldimethyl, chlorides
- 9003-39-8Povidone
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Specification
The 3,5-Bis(2-cyanoprop-2-yl)toluene, with the CAS registry number 120511-72-0, is also known as 2-[3-(Cyanodimethylmethyl)-5-methylphenyl]-2-methylpropionitrile. It belongs to the product categories of Intermediates of anastrozole; Anastrozole; Nitriles; Anastrazole; Aromatics; Inhibitors; Intermediates & Fine Chemicals; Isotope Labelled Compounds; Pharmaceuticals. This chemical's molecular formula is C15H18N2 and molecular weight is 226.32. What's more, its systematic name is 2,2'-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile). This chemical is an intermediate in the synthesis of Anastrozole, an aromatase inhibitor. It is used as an antineoplastic.
Physical properties of 3,5-Bis(2-cyanoprop-2-yl)toluene are: (1)ACD/LogP: 2.534; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.53; (4)ACD/LogD (pH 7.4): 2.53; (5)ACD/BCF (pH 5.5): 49.60; (6)ACD/BCF (pH 7.4): 49.60; (7)ACD/KOC (pH 5.5): 569.19; (8)ACD/KOC (pH 7.4): 569.19; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 47.58 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 67.679 cm3; (15)Molar Volume: 225.85 cm3; (16)Polarizability: 26.83×10-24cm3; (17)Surface Tension: 37.2 dyne/cm; (18)Density: 1.002 g/cm3; (19)Flash Point: 146.304 °C; (20)Enthalpy of Vaporization: 58.251 kJ/mol; (21)Boiling Point: 339.089 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cc1cc(cc(c1)C(C)(C)C#N)C(C)(C)C#N
(2)Std. 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
(3)Std. InChIKey: SJECEXNMZXMXNE-UHFFFAOYSA-N