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| CAS No.: | 3333-13-9 |
|---|---|
| Name: | 1-ALLYL-4-METHYLBENZENE |
| Molecular Structure: | |
|
|
|
| Formula: | C10H12 |
| Molecular Weight: | 132.205 |
| Synonyms: | Benzene,1-methyl-4-(2-propenyl)- (9CI);Toluene, p-allyl- (6CI,7CI,8CI);1-Allyl-4-methylbenzene;3-p-Tolylpropene;4-Allyltoluene;4-Methyl(allyl)benzene;4-Methyl-1-allylbenzene;NSC 73971;p-Allyltoluene;p-Methylallylbenzene; |
| EINECS: | 222-063-5 |
| Density: | 0.88 g/cm3 |
| Melting Point: | 240 °C |
| Boiling Point: | 182.7 °C at 760 mmHg |
| Flash Point: | 55.7 °C |
| Hazard Symbols: |
 T
|
| Risk Codes: | 10-22 |
| PSA: | 0.00000 |
| LogP: | 2.72350 |
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| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0) In N,N,N,N,N,N-hexamethylphosphoric triamide for 6h; | 100% |
| tetrakis(triphenylphosphine) palladium(0) In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; | 100 % Chromat. |
| Conditions | Yield |
|---|---|
| With copper(l) iodide In tetrahydrofuran at -30℃; for 1h; | 93% |
| Conditions | Yield |
|---|---|
| Pd(phenylimino)acenaphthene dimethyl fumarate In N,N-dimethyl-formamide at 50℃; for 16h; | 88% |
- 72824-04-5
2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
- 100-44-7
benzyl chloride
- 3333-13-9
p-allyltoluene
| Conditions | Yield |
|---|---|
| Stage #1: 2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; benzyl chloride With tris-(dibenzylideneacetone)dipalladium(0); triphenylphosphine; cesium fluoride In dichloromethane at 30℃; for 20h; Inert atmosphere; Stage #2: With toluene-4-sulfonic acid In dichloromethane at 30℃; for 10h; Inert atmosphere; regioselective reaction; | 80% |
| Conditions | Yield |
|---|---|
| bis(η3-allyl-μ-chloropalladium(II)) In N,N-dimethyl-formamide at 70℃; | 75% |
| With bis(η3-allyl-μ-chloropalladium(II)) In N,N-dimethyl-formamide at 70℃; for 3h; | 75% |
- 937-12-2
4-tolyltrimethylstannane
- 106-95-6
allyl bromide
A
- 3333-13-9
p-allyltoluene
B
- 1066-44-0
trimethyltin bromide
| Conditions | Yield |
|---|---|
| With ((π-C3H5)PdCl)2 In N,N-dimethyl-formamide 70°C; | A 75% B n/a |
| tetrakis(triphenylphosphine) palladium(0) In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 6h; | A 18 % Chromat. B n/a |
| Conditions | Yield |
|---|---|
| With magnesium In tetrahydrofuran for 0.5h; Heating; | 72% |
| (i) Mg, Et2O, (ii) /BRN= 605308/; Multistep reaction; | |
| Stage #1: para-bromotoluene With iodine; magnesium In diethyl ether for 2h; Reflux; Inert atmosphere; Stage #2: allyl bromide In diethyl ether at 20℃; Cooling with ice; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With potassium tert-butylate In isopropyl alcohol at 50℃; for 12h; Inert atmosphere; | 68% |
| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In 1,2-dimethoxyethane; water for 6h; Reflux; | 66% |
| With C25H19ClNOPPd; potassium carbonate In toluene at 90℃; for 24h; | 56% |
| With potassium carbonate In toluene at 90℃; for 3h; regioselective reaction; | 15% |
| With aluminum oxide; potassium fluoride; palladium at 100℃; for 4h; Suzuki reaction; | 28 % Chromat. |
| With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In tetrahydrofuran at 0 - 50℃; Schlenk technique; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With tetrabutyl ammonium fluoride; bis(dibenzylideneacetone)-palladium(0) In tetrahydrofuran; N,N-dimethyl-formamide at 85℃; for 2h; | 60% |
- Total:29 Page 1 of 1 1
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Specification
The Benzene, 1-methyl-4-(2-propen-1-yl)-, with the CAS registry number 3333-13-9, is also known as 1-Allyl-4-methylbenzene. And its EINECS registry number is 222-063-5. This chemical's molecular formula is C10H12 and molecular weight is 132.2. What's more, its IUPAC name is 1-Methyl-4-prop-2-enylbenzene. In addition, it can be used as a stabilizer for volatile halohydrocarbons. Besides, it exists in flue gases and is toxic.
Physical properties about Benzene, 1-methyl-4-(2-propen-1-yl)- are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 379.33; (6)ACD/BCF (pH 7.4): 379.33; (7)ACD/KOC (pH 5.5): 2441.55; (8)ACD/KOC (pH 7.4): 2441.55; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 44.98 cm3; (15)Molar Volume: 150.1 cm3; (16)Polarizability: 17.83×10-24 cm3; (17)Surface Tension: 29.6 dyne/cm; (18)Density: 0.88 g/cm3; (19)Flash Point: 55.7 °C; (20)Enthalpy of Vaporization: 40.18 kJ/mol; (21)Boiling Point: 182.7 °C at 760 mmHg; (22)Vapour Pressure: 1.09 mmHg at 25 °C.
Preparation of Benzene, 1-methyl-4-(2-propen-1-yl)-: this chemical is prepared by reaction of Trimethyl-p-tolyl-zinn with 3-Acetoxy-propene. The reaction needs reagent (Ph3P)4Pd and solvent Hexamethylphosphoric acid triamide. The reaction time is 6 hours. The yield is about 100 %.
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Uses of Benzene, 1-methyl-4-(2-propen-1-yl)-: it is used to produce other chemicals. For example, it is used to produce 3-p-Tolyl-propane-1, 2-diol. The reaction needs reagent 30 % H2O2 and solvent Formic acid. The reaction time is 2 hours with reaction temperature of 40-50 °C. The yield is about 81 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: C=C\Cc1ccc(cc1)C
(2) InChI: InChI=1/C10H12/c1-3-4-10-7-5-9(2)6-8-10/h3,5-8H,1,4H2,2H3
(3) InChIKey: WAEOXIOXMKNFLQ-UHFFFAOYAW