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| CAS No.: | 1075-49-6 |
|---|---|
| Name: | 4-Vinylbenzoic acid |
| Article Data: | 57 |
| Molecular Structure: | |
|
|
|
| Formula: | C9H8O2 |
| Molecular Weight: | 148.161 |
| Synonyms: | Benzoicacid, p-vinyl- (7CI,8CI);4-Carboxystyrene;4-Ethenylbenzoic acid;NSC 176003;p-Carboxystyrene;p-Vinylbenzoic acid;Benzoic acid,4-ethenyl-; |
| EINECS: | 214-053-4 |
| Density: | 1.158 g/cm3 |
| Melting Point: | 142-144 °C(lit.) |
| Boiling Point: | 291.3 °C at 760 mmHg |
| Flash Point: | 132.8 °C |
| Appearance: | Off-white solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 37.30000 |
| LogP: | 2.02780 |
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- 1219080-61-1IMIDAZOLE-2-BORONIC ACID
| Conditions | Yield |
|---|---|
| With potassium hydroxide; disodium P-phenyl-3,3'-phosphinediyl-bis(benzenesulfonate); palladium dichloride at 90℃; for 3h; | 97% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide; palladium diacetate In water at 140℃; for 3h; Hiyama reaction; | 97% |
| Stage #1: Triethoxyvinylsilane With sodium hydroxide In water at 20℃; for 0.0833333h; Sealed tube; Stage #2: 4-Bromobenzoic acid With palladium diacetate In water at 140℃; for 3h; Reagent/catalyst; Sealed tube; | 97% |
| Conditions | Yield |
|---|---|
| With 10H-phenothiazine; bis(μ-chloro)bis{(2-(1-(hydroxyimino)methyl)phenyl-C1,N)palladium(II)}; potassium acetate In N,N-dimethyl acetamide at 105℃; under 775.743 Torr; for 18h; Heck-Mizoroki reaction; Inert atmosphere; | 95% |
| Conditions | Yield |
|---|---|
| With iodine; magnesium In tetrahydrofuran Grignard reaction; | 93% |
| With diethylzinc; palladium diacetate; tert-butyl XPhos In hexanes; N,N-dimethyl acetamide at 40℃; under 7600.51 Torr; Automated synthesizer; | 62% |
| With [2,2]bipyridinyl; lithium chloride; cobalt(II) iodide; zinc In N,N-dimethyl-formamide; acetonitrile at 40℃; under 760.051 Torr; for 14h; Sealed tube; | 43% |
- 124-38-9
carbon dioxide
- 676593-23-0
2-(4-ethenylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane
- 1075-49-6
4-ethenylbenzoic acid
| Conditions | Yield |
|---|---|
| With potassium tert-butylate; copper(l) chloride; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In tetrahydrofuran at 70℃; under 760.051 Torr; for 24h; | 93% |
| With (1,3-bis(2,6-diisopropyl-4-(morpholinomethyl)phenyl)imidazolidin-2-ylidene)copper(I) bromide; potassium tert-butylate In tetrahydrofuran under 760.051 Torr; for 24h; Inert atmosphere; Schlenk technique; Reflux; Green chemistry; | 88% |
| Stage #1: carbon dioxide; 5,5-dimethyl-2-(4-ethenylphenyl)-1,3,2-dioxaborinane With potassium tert-butylate; silver(I) acetate; triphenylphosphine In tetrahydrofuran at 70℃; under 15201 Torr; for 16h; Inert atmosphere; Autoclave; Stage #2: With hydrogenchloride In tetrahydrofuran; water Inert atmosphere; | 82% |
| Stage #1: carbon dioxide; 5,5-dimethyl-2-(4-ethenylphenyl)-1,3,2-dioxaborinane With copper(l) iodide; 5,5-bis(4,5-dihydrooxazol-2-yl)nonane; cesium fluoride In N,N-dimethyl-formamide at 90℃; under 760.051 Torr; for 10h; Stage #2: With hydrogenchloride; water In N,N-dimethyl-formamide | 70% |
| Conditions | Yield |
|---|---|
| Stage #1: vinyl magnesium bromide With gallium(III) trichloride In tetrahydrofuran; hexane; dimethyl sulfoxide at 25℃; Stage #2: 4-iodobenzoic acid With tris-(o-tolyl)phosphine; tris(dibenzylideneacetone)dipalladium(0) chloroform complex In tetrahydrofuran; hexane; dimethyl sulfoxide Heating; | 89% |
| Conditions | Yield |
|---|---|
| Stage #1: formaldehyd; ((4-carboxyphenyl)methyl)triphenylphosphonium bromide With sodium hydroxide In water at 0 - 20℃; for 48h; Stage #2: With hydrogenchloride In water | 89% |
| With sodium hydroxide at 20℃; | 73% |
| Conditions | Yield |
|---|---|
| With 3,4-benzo-1,1,2,2-tetraethyl-1,2-disilacyclobut-3-ene; cesium fluoride In N,N-dimethyl-formamide at 0 - 20℃; under 760.051 Torr; for 2h; | 87% |
- 1609956-63-9
(benzo[a]acridin-12-yl)methyl 4-vinylbenzoate
A
- 1075-49-6
4-ethenylbenzoic acid
B
- 1609956-67-3
(benzo[a]acridin-12-yl)methanol
| Conditions | Yield |
|---|---|
| In water; acetonitrile for 7.16667h; Quantum yield; Photolysis; Inert atmosphere; | A 83% B n/a |
| Conditions | Yield |
|---|---|
| With oxygen at 120℃; for 16h; Green chemistry; | 83% |
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Specification
4-Vinylbenzoic acid is an organic compound with the formula C9H8O2, and its systematic name is the same with the product name. With the CAS registry number 1075-49-6, it is also named as 4-Ethenylbenzoic acid. It belongs to the product categories of Carboxylicacid; Styrenes; Aromatics Compounds; Fluorenes, etc. (reagent for high-performance polymer research); Functional Materials; Reagent for High-Performance Polymer Research; Aromatics; Metabolites & Impurities. Its EINECS number is 214-053-4. In addition, the molecular weight is 148.16. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. It is used as a metabolite of 1,4-diethenylbenzene .
Physical properties of 4-Vinylbenzoic are: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.90; (4)ACD/LogD (pH 7.4): -0.67; (5)ACD/BCF (pH 5.5): 1.42; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 19.37; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.606; (14)Molar Refractivity: 44.107 cm3; (15)Molar Volume: 127.911 cm3; (16)Polarizability: 17.485×10-24cm3; (17)Surface Tension: 46.69 dyne/cm; (18)Density: 1.158 g/cm3; (19)Flash Point: 132.833 °C; (20)Enthalpy of Vaporization: 56.052 kJ/mol; (21)Boiling Point: 291.315 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
Preparation of 4-Vinylbenzoic: this chemical can be prepared by 5-amino-1-(3-chloro-phenyl)-1H-pyrazole-4-carboxylic acid ethyl ester at the temperature of 90 °C. This reaction will need reagents 10% aq. KOH, PdCl2, PhP(m-C6H4SO3Na)2 with the reaction time of 3 hours. The yield is about 97%.
Uses of 4-Vinylbenzoic: it can be used to produce 4-ethenyl-benzoyl chloride by heating. It will need reagent SOCl2 and solvent dimethylformamide with the reaction time of 2.5 hours. The yield is about 76%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need to wear suitable protective clothing, gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(\C=C)cc1
(2)Std. InChI: InChI=1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
(3)Std. InChIKey: IRQWEODKXLDORP-UHFFFAOYSA-N