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| CAS No.: | 300-57-2 |
|---|---|
| Name: | Allylbenzene |
| Article Data: | 471 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H10 |
| Molecular Weight: | 118.178 |
| Synonyms: | Benzene,2-propenyl- (9CI);Benzene, allyl- (8CI);1-Benzylethene;1-Phenyl-2-propene;1-Propene, 3-phenyl-;2-Propenylbenzene;3-Phenyl-1-propene;3-Phenylpropene;NSC 18609; |
| EINECS: | 206-095-7 |
| Density: | 0.882 g/cm3 |
| Melting Point: | 557 °C |
| Boiling Point: | 157.3 °C at 760 mmHg |
| Flash Point: | 33.3 °C |
| Solubility: | insoluble in water |
| Appearance: | colourless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 10-65 |
| Safety: | 23-24/25-62 |
| Transport Information: | UN 3295 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 2.41510 |
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| Conditions | Yield |
|---|---|
| With tetrakis(triphenylphosphine) palladium(0) In N,N,N,N,N,N-hexamethylphosphoric triamide for 6h; | 100% |
| With [Pd(triphenylphosphine)(allyl)(chloride)] In N,N,N,N,N,N-hexamethylphosphoric triamide at 20℃; for 5h; | 96 % Chromat. |
| Conditions | Yield |
|---|---|
| With bis(η3-allyl-μ-chloropalladium(II)) In tetrahydrofuran; diethyl ether at 25℃; for 3h; | 100% |
| Conditions | Yield |
|---|---|
| With bis(η3-allyl-μ-chloropalladium(II)) In tetrahydrofuran; diethyl ether at 25℃; for 1.5h; | 100% |
| Conditions | Yield |
|---|---|
| tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran Ar atmosphere; stirring (20°C, 5 mole-% catalyst, 3.5 h); | A 100% B 0% C n/a |
| bis(η3-allyl-μ-chloropalladium(II)) In tetrahydrofuran Ar atmosphere; stirring (20°C, 5 mole-% catalyst, 3 h); | A 55% B 40% C n/a |
- 591-87-7
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phenylzinc chloride
A
- 300-57-2
allylbenzene
B
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C
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zinc diacetate
| Conditions | Yield |
|---|---|
| tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran Ar atmosphere; stirring (20°C, 5 mole-% catalyst, 5 h); | A 100% B 0% C n/a |
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In chloroform-d1 at 20℃; | A 100% B 100% |
| Conditions | Yield |
|---|---|
| With tetrabutylammonium tetrafluoroborate In N,N-dimethyl-formamide Electrochemical reaction; Inert atmosphere; | A 1% B 99% |
| Conditions | Yield |
|---|---|
| Stage #1: bromobenzene With iodine; magnesium In diethyl ether Inert atmosphere; Reflux; Stage #2: allyl bromide In diethyl ether at 0 - 20℃; for 2.08333h; Inert atmosphere; | 99% |
| Stage #1: bromobenzene With magnesium In tetrahydrofuran Stage #2: allyl bromide In tetrahydrofuran Stage #3: With ammonium chloride In water | |
| With magnesium In tetrahydrofuran at 20℃; | |
| Stage #1: bromobenzene With iodine; magnesium In tetrahydrofuran at 20℃; Stage #2: allyl bromide In tetrahydrofuran for 1h; |
- 10147-11-2
propargyl benzene
- 300-57-2
allylbenzene
| Conditions | Yield |
|---|---|
| With hydrogen In toluene at 20℃; under 38002.6 Torr; for 12h; Autoclave; chemoselective reaction; | 99% |
| With hydrogen In ethanol at 20℃; under 760.051 Torr; for 3h; | 96% |
| With hydrogen In acetonitrile at 120℃; under 22502.3 Torr; for 15h; Autoclave; Sealed tube; | 72% |
| Conditions | Yield |
|---|---|
| Cu(acac)2-PPh3 In tetrahydrofuran at 40℃; for 4h; | 98% |
| Cu(acac)2-PPh3 In tetrahydrofuran at 40℃; for 4h; Product distribution; effects of solvent, catalyst and catalyst activator; further solvents, further catalysts; |
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Consensus Reports
Specification
The IUPAC name of Allylbenzene is prop-2-enylbenzene. With the CAS registry number 300-57-2, it is also named as 1-Benzylethene. The product's categories are Aromatic Compounds; Miscellaneous. It is colourless liquid which is soluble in alcohol, ether, benzene and insoluble in water. This chemical is stable and incompatible with strong oxidizing agents. When heated to decomposition it emits acrid smoke and irritating fumes. So the storage environment should be well- ventilated, low-temperature and dry. Keep this chemical separate from raw materials of food.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.24; (4)ACD/LogD (pH 7.4): 3.24; (5)ACD/BCF (pH 5.5): 169.57; (6)ACD/BCF (pH 7.4): 169.57; (7)ACD/KOC (pH 5.5): 1372.1; (8)ACD/KOC (pH 7.4): 1372.1; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.511; (13)Molar Refractivity: 40.16 cm3; (14)Molar Volume: 133.8 cm3; (15)Polarizability: 15.92×10-24 cm3; (16)Surface Tension: 29.7 dyne/cm; (17)Enthalpy of Vaporization: 37.77 kJ/mol; (18)Vapour Pressure: 3.59 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 118.07825; (21)MonoIsotopic Mass: 118.07825; (22)Heavy Atom Count: 9; (23)Complexity: 78.
Preparation of Allylbenzene: First, using bromobenzene to produce the ether solution of diphenylmagnesium bromide bromide. Then reacting with allyl bromopropylene to get the product.
Uses of Allylbenzene: It is used in organic synthesis. For example: it can react with tetrachloromethane to get (2,4,4,4-tetrachloro-butyl)-benzene. This reaction needs reagent diacetyl peroxide.
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When you are using this chemical, please be cautious about it as the following:
It is flammable and may cause lung damage if swallowed. So people should not breathe vapour and avoid contact with skin and eyes. If swallowed, do not induce vomitting; seek medical advice immediately and show this container or label.
People can use the following data to convert to the molecule structure.
1. SMILES:C=C\Cc1ccccc1
2. InChI:InChI=1/C9H10/c1-2-6-9-7-4-3-5-8-9/h2-5,7-8H,1,6H2
3. InChIKey:HJWLCRVIBGQPNF-UHFFFAOYAO
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 2900mg/kg (2900mg/kg) | Toxicology and Applied Pharmacology. Vol. 7, Pg. 18, 1965. | |
| rat | LD50 | oral | 5540mg/kg (5540mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA | Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964. |