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| CAS No.: | 2524-37-0 |
|---|---|
| Name: | 2,4-DIHYDROXY-6-METHYLBENZOIC ACID ETHYL ESTER |
| Molecular Structure: | |
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|
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| Formula: | C10H12O4 |
| Molecular Weight: | 196.203 |
| Synonyms: | 2,4-Dihydroxy-6-methylbenzoic acid ethyl ester;NSC 149781; |
| Density: | 1.249 g/cm3 |
| Melting Point: | 129-132 °C (lit.) |
| Boiling Point: | 349.5 °C at 760 mmHg |
| Flash Point: | 138.6 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 66.76000 |
| LogP: | 1.58290 |
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Specification
The Benzoic acid, 2, 4-dihydroxy-6-methyl-, ethyl ester, with the CAS registry number 2524-37-0, is also known as 2, 4-Dihydroxy-6-methylbenzoic acid ethyl ester. It belongs to the product categories of Aromatic Esters; C10 to C11; Carbonyl Compounds; Esters. This chemical's molecular formula is C10H12O4 and molecular weight is 196.20. What's more, its IUPAC name is Ethyl 2, 4-dihydroxy-6-methylbenzoate.
Physical properties about Benzoic acid, 2, 4-dihydroxy-6-methyl-, ethyl ester are: (1)ACD/LogP: 2.91; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.85; (5)ACD/BCF (pH 5.5): 95.65; (6)ACD/BCF (pH 7.4): 84.24; (7)ACD/KOC (pH 5.5): 910.3; (8)ACD/KOC (pH 7.4): 801.72; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.566; (14)Molar Refractivity: 51.24 cm3; (15)Molar Volume: 156.9 cm3; (16)Polarizability: 20.31×10-24 cm3; (17)Surface Tension: 51 dyne/cm; (18)Density: 1.249 g/cm3; (19)Flash Point: 138.6 °C; (20)Enthalpy of Vaporization: 61.74 kJ/mol; (21)Boiling Point: 349.5 °C at 760 mmHg; (22)Vapour Pressure: 2.33E-05 mmHg at 25 °C.
Preparation of Benzoic acid, 2, 4-dihydroxy-6-methyl-, ethyl ester: this chemical is prepared by 3, 5-Dibromo-2, 4-dihydroxy-6-methyl-benzoic acid ethyl ester at ambient temperature. This reaction needs reagent H2, catalyst 10 % Pd/C and solvent aq. NaOH. The reaction time is 15 hours. The yield is about 88 %.
Uses of Benzoic acid, 2, 4-dihydroxy-6-methyl-, ethyl ester: it can be used as intermediate to produce other chemicals. For example, it is used to produce Ethylorsellinat-dibenzylether by heating. The reaction needs reagent K2CO3 and solvent Acetone. The reaction time is 12 hours. The yield is about 99 %.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, you should wear suitable gloves and eye/face protection. In case of contact 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(OCC)c1c(cc(O)cc1O)C
(2) InChI: InChI=1/C10H12O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h4-5,11-12H,3H2,1-2H3
(3) InChIKey: UQSRXQMIXSZGLA-UHFFFAOYAU