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Name |
Benzene,1-methyl-4-(2-propen-1-yl)- |
EINECS | 222-063-5 |
CAS No. | 3333-13-9 | Density | 0.88 g/cm3 |
PSA | 0.00000 | LogP | 2.72350 |
Solubility | N/A | Melting Point |
240 °C |
Formula | C10H12 | Boiling Point | 182.7 °C at 760 mmHg |
Molecular Weight | 132.205 | Flash Point | 55.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | 10-22 | |
Molecular Structure | Hazard Symbols | T | |
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; |
Article Data | 61 |
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% |
2-Allyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
benzyl chloride
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% |
4-tolyltrimethylstannane
allyl bromide
A
p-allyltoluene
B
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% |
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 %.
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 %.
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