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| CAS No.: | 17138-28-2 |
|---|---|
| Name: | Ethyl 4-hydroxyphenylacetate |
| Article Data: | 48 |
| Molecular Structure: | |
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| Formula: | C10H12O3 |
| Molecular Weight: | 180.203 |
| Synonyms: | Aceticacid, (p-hydroxyphenyl)-, ethyl ester (6CI,8CI);(4-Hydroxyphenyl)acetic acidethyl ester;2-(4-Hydroxyphenyl)acetic acid ethyl ester;Ethyl(p-hydroxyphenyl)acetate;Ethyl 2-(4-hydroxyphenyl)acetate;Ethyl2-(p-hydroxyphenyl)acetate; |
| EINECS: | 241-197-5 |
| Density: | 1.146 g/cm3 |
| Melting Point: | 36-38 °C |
| Boiling Point: | 290.8 °C at 760 mmHg |
| Flash Point: | 122.7 °C |
| Appearance: | Slightly yellow to colorless liquid |
| Safety: | 22-24/25 |
| PSA: | 46.53000 |
| LogP: | 1.49780 |
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Specification
The IUPAC name of Benzeneacetic acid,4-hydroxy-, ethyl ester is ethyl 2-(4-hydroxyphenyl)acetate. With the CAS registry number 17138-28-2, it is also named as Acetic acid, (p-hydroxyphenyl)-, ethyl ester. The product's categorie is Aromatic Esters. It is slightly yellow to colorless liquid which is stable under normal temperature and pressure. In addition, this chemical is dangerous to people, so we should not breathe dust and avoid contact with skin and eyes. Moreover, it should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.76; (4)ACD/LogD (pH 7.4): 1.76; (5)ACD/BCF (pH 5.5): 12.83; (6)ACD/BCF (pH 7.4): 12.79; (7)ACD/KOC (pH 5.5): 216.25; (8)ACD/KOC (pH 7.4): 215.48; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.532; (13)Molar Refractivity: 48.72 cm3; (14)Molar Volume: 157.1 cm3; (15)Polarizability: 19.31×10-24 cm3; (16)Surface Tension: 43.2 dyne/cm; (17)Enthalpy of Vaporization: 55.15 kJ/mol; (18)Vapour Pressure: 0.00116 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Tautomer Count: 2; (21)Exact Mass: 180.078644; (22)MonoIsotopic Mass: 180.078644; (23)Topological Polar Surface Area: 46.5; (24)Heavy Atom Count: 13; (25)Complexity: 160.
Preparation of Benzeneacetic acid,4-hydroxy-, ethyl ester: It can be obtained by (4-hydroxy-phenyl)-acetic acid and ethanol. This reaction needs reagent silica chloride by heating. The reaction time is 6 hours. The yield is 95%.
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Uses of Benzeneacetic acid,4-hydroxy-, ethyl ester: It is used as pharmaceutical intermediate. And it can react with 3-bromo-propene to get (4-allyloxy-phenyl)-acetic acid ethyl ester. This reaction needs reagent sodium methylate and ethanol.
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People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OCC)Cc1ccc(O)cc1
2. InChI:InChI=1/C10H12O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
3. InChIKey:HYUPPKVFCGIMDB-UHFFFAOYAM
4. Std. InChI:InChI=1S/C10H12O3/c1-2-13-10(12)7-8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
5. Std. InChIKey:HYUPPKVFCGIMDB-UHFFFAOYSA-N