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| CAS No.: | 2628-16-2 |
|---|---|
| Name: | 4-Ethenylphenol acetate |
| Article Data: | 46 |
| Molecular Structure: | |
|
|
|
| Formula: | C10H10O2 |
| Molecular Weight: | 162.188 |
| Synonyms: | Phenol,4-ethenyl-, acetate (9CI);Phenol, p-vinyl-, acetate (6CI,7CI,8CI);4-Acetoxystyrene;4-Vinylphenyl acetate;p-Acetoxystyrene; |
| EINECS: | 434-600-2 |
| Density: | 1.059 g/cm3 |
| Melting Point: | 7-8 °C(lit.) |
| Boiling Point: | 260 °C at 760 mmHg |
| Flash Point: | 94 °C |
| Appearance: | clear colorless liquid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-38-43 |
| Safety: | 36/37 |
| Transport Information: | UN 2810 |
| PSA: | 26.30000 |
| LogP: | 2.25490 |
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| Conditions | Yield |
|---|---|
| Stage #1: p-Coumaric Acid With bis(1-oxyl-2,2,6,6-tetramethylpiperidin-4-yl)sebacate; potassium acetate In DMF (N,N-dimethyl-formamide) at 150℃; for 2h; Stage #2: acetic anhydride In DMF (N,N-dimethyl-formamide) at 140℃; for 0.75h; Product distribution / selectivity; | 97.5% |
| Stage #1: p-Coumaric Acid; potassium acetate In ISOPROPYLAMIDE at 135℃; for 3h; Stage #2: acetic anhydride In ISOPROPYLAMIDE at 20℃; for 0.633333h; Product distribution / selectivity; | 71% |
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- 2628-16-2
p-acetoxystyrene
| Conditions | Yield |
|---|---|
| With gallium; bis(cyclopentadienyl)titanium dichloride In tetrahydrofuran at 20℃; for 0.166667h; Inert atmosphere; Ultrasonic irradiation; chemoselective reaction; | 96% |
| With bismuth(III) chloride; gallium In tetrahydrofuran at 20℃; for 0.5h; | 96% |
| With bismuth(III) chloride; indium In methanol at 20℃; for 0.5h; Sonication; chemoselective reaction; | 94% |
- 2628-16-2
p-acetoxystyrene
| Conditions | Yield |
|---|---|
| With molybdenum hexacarbonyl In toluene for 2h; Reflux; chemoselective reaction; | 92% |
- 53744-50-6
4'-acetoxyphenylmethylcarbinol
- 2628-16-2
p-acetoxystyrene
| Conditions | Yield |
|---|---|
| With 10H-phenothiazine; 1-ethyl-3-methylimidazolium hydrogensulfate at 150℃; for 6h; Temperature; Reagent/catalyst; | 90% |
| With 4-tert-Butylcatechol; potassium hydroxide In N,N-dimethyl acetamide at 100 - 110℃; Reagent/catalyst; Temperature; | 79.3% |
| With tert-butylcatechol In toluene at 90℃; for 0.5h; Reagent/catalyst; Temperature; Molecular sieve; | 78% |
| With potassium hydrogensulfate at 175 - 200℃; | |
| With acetic anhydride In N,N-dimethyl-formamide at 50℃; |
| Conditions | Yield |
|---|---|
| With 10H-phenothiazine; triethylamine In tert-butyl methyl ether at -5 - 20℃; for 1h; Reagent/catalyst; Solvent; Green chemistry; | 87.7% |
| With triethylamine In dichloromethane at 0℃; for 3h; | 69% |
| With triethylamine In dichloromethane at 20℃; |
| Conditions | Yield |
|---|---|
| In N,N-dimethyl acetamide for 0.5h; Heating / reflux; | 86% |
| With 10H-phenothiazine; triethylamine In tert-butyl methyl ether at -5 - 20℃; for 1h; Green chemistry; | 58.6% |
| With dmap; triethylamine In dichloromethane at 23℃; for 0.5h; Inert atmosphere; | 24% |
| With dmap; triethylamine In dichloromethane at 23℃; for 0.5h; Inert atmosphere; | 24% |
| at 80℃; under 760.051 Torr; for 2h; | 80.20 g |
| Conditions | Yield |
|---|---|
| With manganese; trifluoroacetic acid; [2,2]bipyridinyl; cobalt(II) bromide In pyridine; DMF (N,N-dimethyl-formamide) at 50℃; | 81% |
| Conditions | Yield |
|---|---|
| Stage #1: para-coumaric acid With 4-methoxy-phenol In water; N,N-dimethyl-formamide at 136℃; for 6h; Stage #2: acetic anhydride With pyridine In water; N,N-dimethyl-formamide at 30℃; for 0.5h; | 75% |
| Conditions | Yield |
|---|---|
| With Methyltriphenylphosphonium bromide; potassium carbonate In tetrahydrofuran for 6h; Inert atmosphere; Reflux; | 71% |
| Multi-step reaction with 2 steps 1: activated Zn powder / dimethylformamide / 50 °C 2: Ac2O / dimethylformamide / 50 °C View Scheme |
| Conditions | Yield |
|---|---|
| With potassium carbonate In tetrahydrofuran at 70℃; for 24h; Temperature; Wittig Olefination; | 60.91% |
| With potassium carbonate In 1,4-dioxane for 16h; Reflux; | |
| Stage #1: Methyltriphenylphosphonium bromide With n-butyllithium In tetrahydrofuran at 0℃; for 0.25h; Inert atmosphere; Stage #2: 4-formylphenyl acetate In tetrahydrofuran at 0 - 20℃; for 10h; Inert atmosphere; |
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Specification
The CAS registry number of 4-Ethenylphenol acetate is 2628-16-2. In addition, the molecular formula is C10H10O2 and the molecular weight is 162.19. It is also called phenol, 4-ethenyl-,1-acetate. What's more, it is a kind of clear colorless liquid and should be stored in a cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.14; (2)ACD/LogD (pH 5.5): 2.14; (3)ACD/LogD (pH 7.4): 2.14; (4)ACD/BCF (pH 5.5): 24.77; (5)ACD/BCF (pH 7.4): 24.77; (6)ACD/KOC (pH 5.5): 346.22; (7)ACD/KOC (pH 7.4): 346.22; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.546; (12)Molar Refractivity: 48.51 cm3; (13)Molar Volume: 153 cm3; (14)Polarizability: 19.23 ×10-24cm3; (15)Surface Tension: 35.6 dyne/cm; (16)Density: 1.059 g/cm3; (17)Flash Point: 94 °C; (18)Enthalpy of Vaporization: 49.77 kJ/mol; (19)Boiling Point: 260 °C at 760 mmHg; (20)Vapour Pressure: 0.0125 mmHg at 25°C.
Uses of 4-Ethenylphenol acetate: it can react with thiocyanic acid; ammonium salt to get acetic acid 4-thiocyanatoacetyl-phenyl ester. This reaction will need reagents CAN and O2 and solvent methanol. The reaction time is 30 minutes at reaction temperature of 0 °C. The yield is about 68%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to the skin and may cause sensitization by skin contact. And it is harmful if swallowed. When you are using it, wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(Oc1ccc(cc1)\C=C)C
(2)InChI: InChI=1/C10H10O2/c1-3-9-4-6-10(7-5-9)12-8(2)11/h3-7H,1H2,2H3
(3)InChIKey: JAMNSIXSLVPNLC-UHFFFAOYAV
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rabbit | LDLo | skin | 200mg/kg (200mg/kg) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-1190-1082, | |
| rat | LD50 | oral | 1503mg/kg (1503mg/kg) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-1190-1082, | |
| rat | LD50 | skin | > 2gm/kg (2000mg/kg) | United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-1190-1082, |