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| CAS No.: | 5446-02-6 |
|---|---|
| Name: | Methyl 4-methoxysalicylate |
| Article Data: | 43 |
| Molecular Structure: | |
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| Formula: | C9H10O4 |
| Molecular Weight: | 182.176 |
| Synonyms: | p-Anisicacid, 2-hydroxy-, methyl ester (6CI,7CI,8CI);2-Hydroxy-4-methoxybenzoic acidmethyl ester;Methyl 2-hydroxy-4-methoxybenzoate;Methyl4-methoxy-2-hydroxybenzoate;NSC 17154; |
| EINECS: | 226-657-5 |
| Density: | 1.216 g/cm3 |
| Melting Point: | 50-53 °C(lit.) |
| Boiling Point: | 288.6 °C at 760 mmHg |
| Flash Point: | 113.9 °C |
| Solubility: | Soluble in acetone. Insoluble in water. |
| Appearance: | white to light yellow crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 55.76000 |
| LogP: | 1.18740 |
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Specification
The Benzoic acid,2-hydroxy-4-methoxy-, methyl ester is an organic compound with the formula C9H10O4. The IUPAC name of this chemical is methyl 2-hydroxy-4-methoxybenzoate. With the CAS registry number 5446-02-6, it is also named as Methyl 4-methoxysalicylate; Methyl 2-hydroxy-4-methoxybenzoate. The product's categories is aromatic esters. It is white to light yellow crystalline powder.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.43; (4)ACD/LogD (pH 7.4): 2.42; (5)ACD/BCF (pH 5.5): 41.11; (6)ACD/BCF (pH 7.4): 40.69; (7)ACD/KOC (pH 5.5): 497.62; (8)ACD/KOC (pH 7.4): 492.51; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Index of Refraction: 1.534; (12)Molar Refractivity: 46.58 cm3; (13)Molar Volume: 149.7 cm3; (14)Polarizability: 18.46×10-24 cm3; (15)Surface Tension: 43.1 dyne/cm; (16)Enthalpy of Vaporization: 54.9 kJ/mol; (17)Vapour Pressure: 0.00134 mmHg at 25°C; (18)Rotatable Bond Count: 3; (19)Tautomer Count: 4; (20)Exact Mass: 182.057909; (21)MonoIsotopic Mass: 182.057909; (22)Topological Polar Surface Area: 55.8; (23)Heavy Atom Count: 13.
Preparation of Benzoic acid,2-hydroxy-4-methoxy-, methyl ester: It can be obtained by iodomethane and 2,4-dihydroxy-benzoic acid. This reaction needs reagent K2CO3 and solvent acetone by heating. The reaction time is 16 hours. The yield is 83%.
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Uses of Benzoic acid,2-hydroxy-4-methoxy-, methyl ester: It can react with bromoacetic acid methyl ester to get 4-methoxy-2-methoxycarbonylmethoxy-benzoic acid methyl ester. This reaction needs reagent anhyd. K2CO3 and solvent dimethylformamide at ambient temperature. The reaction time is 24 hours. The yield is 93%.
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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 gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES: O=C(OC)c1ccc(OC)cc1O;
2. InChI: InChI=1/C9H10O4/c1-12-6-3-4-7(8(10)5-6)9(11)13-2/h3-5,10H,1-2H3.