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| CAS No.: | 14199-15-6 |
|---|---|
| Name: | Methyl 4-hydroxyphenylacetate |
| Article Data: | 77 |
| Molecular Structure: | |
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| Formula: | C9H10O3 |
| Molecular Weight: | 166.177 |
| Synonyms: | Aceticacid, (p-hydroxyphenyl)-, methyl ester (6CI,7CI,8CI);(4-Hydroxyphenyl)aceticacid methyl ester;4-Hydroxybenzeneacetic acid methyl ester;Methyl(4-hydroxyphenyl)acetate;Methyl (p-hydroxyphenyl)acetate;Methyl 2-(p-hydroxyphenyl)acetate;p-Hydroxyphenylacetic acid methyl ester; |
| EINECS: | 238-050-2 |
| Density: | 1.181 g/cm3 |
| Melting Point: | 55-58 °C |
| Boiling Point: | 318.8 °C at 760 mmHg |
| Flash Point: | 118.1 °C |
| Appearance: | white to pale yellow crystals |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-37/39 |
| PSA: | 46.53000 |
| LogP: | 1.10770 |
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Specification
The IUPAC name of Benzeneacetic acid,4-hydroxy-, methyl ester is methyl 2-(4-hydroxyphenyl)acetate. With the CAS registry number 14199-15-6, it is also named as Acetic acid, (p-hydroxyphenyl)-, methyl ester. The product's categories are Aromatic Esters; C8 to C9; Carbonyl Compounds; Esters. It is white to pale yellow crystals which is stable under temperature and pressure. Additionally, this chemical 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: 1.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.23; (4)ACD/LogD (pH 7.4): 1.23; (5)ACD/BCF (pH 5.5): 5.06; (6)ACD/BCF (pH 7.4): 5.04; (7)ACD/KOC (pH 5.5): 111.15; (8)ACD/KOC (pH 7.4): 110.62; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 44.09 cm3; (15)Molar Volume: 140.6 cm3; (16)Polarizability: 17.47×10-24 cm3; (17)Surface Tension: 44.5 dyne/cm; (18)Vapour Pressure: 0.000189 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 2; (21)Exact Mass: 166.062994; (22)MonoIsotopic Mass: 166.062994; (23)Topological Polar Surface Area: 46.5; (24)Heavy Atom Count: 12; (25)Complexity: 148.
Preparation of Benzeneacetic acid,4-hydroxy-, methyl ester: It can be obtained by methanol and (4-hydroxy-phenyl)-acetic acid. This reaction needs reagent SOCl2.
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Uses of Benzeneacetic acid,4-hydroxy-, methyl ester: It is used as pharmaceutical intermediate. And it can react with 1-bromo-3-chloro-propane to get methyl [4-(3-chloropropoxy)phenyl]acetate. This reaction needs reagent K2CO3 and solvent acetone by heating.
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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, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C(OC)Cc1ccc(O)cc1
2. InChI:InChI=1/C9H10O3/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5,10H,6H2,1H3
3. InChIKey:XGDZEDRBLVIUMX-UHFFFAOYAA