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| CAS No.: | 583-06-2 |
|---|---|
| Name: | 3-BENZOYLACRYLIC ACID |
| Molecular Structure: | |
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| Formula: | C10H8O3 |
| Molecular Weight: | 176.172 |
| Synonyms: | Acrylicacid, 3-benzoyl- (6CI,7CI,8CI);Acrylic acid, b-benzoyl- (2CI);3-Benzoylacrylic acid;4-Oxo-4-phenylcrotonic acid;Benzoylacrylic acid;NSC 143;b-Benzoylacrylic acid; |
| EINECS: | 209-496-5 |
| Density: | 1.238 g/cm3 |
| Melting Point: | 94-97 °C(lit.) |
| Boiling Point: | 333.9 °C at 760 mmHg |
| Flash Point: | 170 °C |
| Solubility: | Insoluble in water. |
| Appearance: | Yellow to yellow-brown cryst. needles or powde |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| Transport Information: | UN 2811 |
| PSA: | 54.37000 |
| LogP: | 1.51010 |
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| Conditions | Yield |
|---|---|
| With aluminum (III) chloride at 80℃; for 0.5h; | 85% |
| With aluminium trichloride In carbon disulfide at 5℃; | 60% |
| Conditions | Yield |
|---|---|
| With hydrogenchloride In water; acetic acid for 18h; Reflux; | 81% |
| at 100 - 105℃; for 2h; |
| Conditions | Yield |
|---|---|
| With water; iodine; sodium carbonate; potassium iodide |
- 65245-10-5
2-hydroxy-4-oxo-4-phenyl-butyric acid
- 583-06-2
3-benzoylacrylic acid
| Conditions | Yield |
|---|---|
| With sulfuric acid at 0℃; anschliessend in Eiswasser giessen; |
- 99389-54-5
4-hydroxy-4-phenylbut-2-enoic acid
- 583-06-2
3-benzoylacrylic acid
| Conditions | Yield |
|---|---|
| With iodine; sodium carbonate |
- 53515-22-3
3-bromo-4-oxo-4-phenylbutanoic acid
- 583-06-2
3-benzoylacrylic acid
| Conditions | Yield |
|---|---|
| With sodium acetate; acetic acid |
- 53515-22-3
3-bromo-4-oxo-4-phenylbutanoic acid
- 127-09-3
sodium acetate
- 64-19-7
acetic acid
- 583-06-2
3-benzoylacrylic acid
| Conditions | Yield |
|---|---|
| (i) AgSbF6, SO2, (ii) /BRN= 106909/; Multistep reaction; |
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Specification
This chemical is called 2-Butenoic acid, 4-oxo-4-phenyl-, and it can also be named as Benzoylacrylic acid. With the molecular formula of C10H8O3, its molecular weight is 176.17. The CAS registry number of this chemical is 583-06-2. Additionally, its product categories are Aromatic Cinnamic Acids, Esters and Derivatives.
Other characteristics of the 2-Butenoic acid, 4-oxo-4-phenyl- can be summarised as followings: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.52; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 43.37 Å2; (11)Index of Refraction: 1.577; (12)Molar Refractivity: 47.16 cm3; (13)Molar Volume: 142.2 cm3; (14)Polarizability: 18.69×10-24cm3; (15)Surface Tension: 51.5 dyne/cm; (16)Density: 1.238 g/cm3; (17)Flash Point: 170 °C; (18)Enthalpy of Vaporization: 60.89 kJ/mol; (19)Boiling Point: 333.9 °C at 760 mmHg; (20)Vapour Pressure: 5.23E-05 mmHg at 25°C.
Production method of this chemical: The 2-Butenoic acid, 4-oxo-4-phenyl- could be obtained by the reactants of benzene and maleic acid anhydride. This reaction needs the reagent of AlCl3, and the solvent of CS2. The yield is 60 %. In addition, this reaction should be taken at the temperature of 5 °C.
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Uses of this chemical: The 2-Butenoic acid, 4-oxo-4-phenyl- could react with morpholine, and obtain the 2-morpholin-4-yl-4-oxo-4-phenyl-butyric acid. This reaction needs the solvent of toluene, ethanol. The yield is 97 %.
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When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(\C=C\C(=O)O)c1ccccc1
2.InChI: InChI=1/C10H8O3/c11-9(6-7-10(12)13)8-4-2-1-3-5-8/h1-7H,(H,12,13)/b7-6+
3.InChIKey: PLPDHGOODMBBGN-VOTSOKGWBJ
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 250mg/kg (250mg/kg) | United States Patent Document |