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CAS No.: | 2150-47-2 |
---|---|
Name: | Methyl 2,4-dihydroxybenzoate |
Article Data: | 58 |
Molecular Structure: | |
Formula: | C8H8O4 |
Molecular Weight: | 168.149 |
Synonyms: | 2,4-Dihydroxybenzoic acid methyl ester;Methyl b-resorcylate;b-Resorcylic acid, methyl ester(6CI,7CI,8CI); |
EINECS: | 218-428-3 |
Density: | 1.354 g/cm3 |
Melting Point: | 118-121 °C(lit.) |
Boiling Point: | 352 °C at 760 mmHg |
Flash Point: | 148.8 °C |
Appearance: | white to beige powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-37/39 |
PSA: | 66.76000 |
LogP: | 0.88440 |
Conditions | Yield |
---|---|
With sulfuric acid for 72h; Heating; | 100% |
With sulfuric acid In water for 120h; Reflux; Inert atmosphere; | 100% |
With sulfuric acid for 20h; Reflux; | 99% |
methyl 2,4-diacetoxybenzoate
methyl 2,4-dihydroxybenzoate
Conditions | Yield |
---|---|
With trimethyltin hydroxide In 1,2-dichloro-ethane at 80℃; for 5h; | 100% |
Conditions | Yield |
---|---|
With potassium hydrogencarbonate In N,N-dimethyl-formamide at 40℃; | 94% |
With 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile for 24h; Ambient temperature; | 85% |
Stage #1: 4-hydroxysalicylic acid With sodium hydrogencarbonate In N,N-dimethyl-formamide at 20℃; Stage #2: methyl iodide In N,N-dimethyl-formamide at 40℃; for 10h; | 84.4% |
methyl 2,4-dihydroxybenzoate
Conditions | Yield |
---|---|
With calcium chloride In ethanol; water at 19.85 - 179.85℃; under 7575.61 Torr; for 0.666667h; | 94% |
methyl 2,4-diacetoxybenzoate
A
methyl 2,4-dihydroxybenzoate
B
methyl 2-acetoxy-4-hydroxybenzoate
Conditions | Yield |
---|---|
With porcine pancreatic lipase In tetrahydrofuran; butan-1-ol at 28 - 30℃; for 552h; | A 5% B 90% |
With Candida cylindracea lipase In di-isopropyl ether; butan-1-ol at 28 - 30℃; for 18h; | A 47% B 48% |
methyl 2,4-dimethoxymethyloxybenzoate
A
methyl 2,4-dihydroxybenzoate
B
methyl 2-hydroxy-4-methoxymethyloxybenzoate
Conditions | Yield |
---|---|
With silica-immobilized p-TsOH In toluene at 0℃; for 0.5h; | A 4% B 86% |
methyl 4-chloro-2-hydroxybenzoate
methyl 2,4-dihydroxybenzoate
Conditions | Yield |
---|---|
With formic acid; oxygen; triethylamine; copper(ll) bromide In acetonitrile at 20℃; for 48h; Irradiation; | 81% |
methyl 2,4-diisopropoxybenzoate
A
methyl 2,4-dihydroxybenzoate
B
methyl 2-hydroxy-4-isopropoxybenzoate
Conditions | Yield |
---|---|
With amberlyst-15 In toluene at 80℃; for 3h; | A 2% B 80% |
Conditions | Yield |
---|---|
Stage #1: methanol; 2,4-Dihydroxybenzaldehyde With tris(pentafluorophenyl)borate for 0.25h; Green chemistry; Stage #2: With tert.-butylhydroperoxide In decane for 36h; Green chemistry; | 79% |
With 1-(ferrocenylbutyl)-4-(3-methylimidazolium) chloride; iodine; potassium carbonate at 50 - 60℃; for 24h; Inert atmosphere; | 43% |
methyl 2,4-di-(4-methoxy-benzyloxy)benzoate
A
methyl 2,4-dihydroxybenzoate
B
methyl 2-hydroxy-4-(4-methoxy-benzyloxy)benzoate
Conditions | Yield |
---|---|
With silica-immobilized p-TsOH In toluene at 65℃; for 0.5h; | A 16% B 68% |
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The Benzoic acid,2,4-dihydroxy-, methyl ester, with CAS registry number 2150-47-2, belongs to the following product categories: (1)Intermediates of Dyes and Pigments; (2)Aromatic Esters; (3)C8 to C9; (4)Carbonyl Compounds; (5)Esters. It has the systematic name of methyl 2,4-dihydroxybenzoate. This chemical is a kind of white to beige powder. What's more, its EINECS is 218-428-3.
Physical properties of Benzoic acid,2,4-dihydroxy-, methyl ester: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.92; (4)ACD/LogD (pH 7.4): 1.84; (5)ACD/BCF (pH 5.5): 16.86; (6)ACD/BCF (pH 7.4): 14.23; (7)ACD/KOC (pH 5.5): 262.77; (8)ACD/KOC (pH 7.4): 221.77; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 41.78 cm3; (15)Molar Volume: 124.1 cm3; (16)Polarizability: 16.56×10-24cm3; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.354 g/cm3; (19)Flash Point: 148.8 °C; (20)Enthalpy of Vaporization: 62.03 kJ/mol; (21)Boiling Point: 352 °C at 760 mmHg; (22)Vapour Pressure: 1.95E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by methanol and 2,4-dihydroxy-benzoic acid. This reaction will need reagent H2SO4.
When you are using this chemical, please be cautious about it as the following:
The Benzoic acid,2,4-dihydroxy-, methyl ester irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If 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(OC)c1ccc(O)cc1O
(2)InChI: InChI=1/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
(3)InChIKey: IIFCLXHRIYTHPV-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C8H8O4/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,9-10H,1H3
(5)Std. InChIKey: IIFCLXHRIYTHPV-UHFFFAOYSA-N