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CAS No.: | 52787-14-1 |
---|---|
Name: | 4-METHOXYCARBONYLMETHYL-BENZOIC ACID METHYL ESTER |
Article Data: | 26 |
Molecular Structure: | |
Formula: | C11H12O4 |
Molecular Weight: | 208.214 |
Synonyms: | Dimethyl p-(carboxymethyl)benzoate;Homoterephthalic acid dimethylester;Methyl 4-(2-methoxy-2-oxoethyl)benzoate; |
EINECS: | 692-016-5 |
Density: | 1.156 g/cm3 |
Melting Point: | 20 °C |
Boiling Point: | 298.021 °C at 760 mmHg |
Flash Point: | 145.419 °C |
PSA: | 52.60000 |
LogP: | 1.18870 |
methanol
4-(carboxymethyl)benzoic acid
methyl 4-(2-methoxy-2-oxoethyl)benzoate
Conditions | Yield |
---|---|
With thionyl chloride In N,N-dimethyl-formamide at 50℃; for 4h; | 95% |
With sulfuric acid at 90℃; for 19h; | 93% |
With sulfuric acid a) from 20 deg C to 25 deg C, 3 d, b) reflux, 4.5 h; | 91% |
methanol
1,1-dibromo-2-(4-methoxycarbonylphenyl)ethene
methyl 4-(2-methoxy-2-oxoethyl)benzoate
Conditions | Yield |
---|---|
With triethylsilane; cyclohexa-1,4-diene; oxygen; cobalt acetylacetonate In nonane at 24℃; under 760.051 Torr; Reagent/catalyst; | 92% |
methanol
4-(carboxymethyl)benzoic acid
A
methyl 4-(2-methoxy-2-oxoethyl)benzoate
B
4-(methoxycarbonylmethyl)benzoic acid
Conditions | Yield |
---|---|
With thionyl chloride at 25 - 27℃; for 7h; Esterification; | A 5% B 90% |
With nickel dichloride for 10h; Heating; | A 6% B 85% |
With phosphorus pentoxide; copper(II) sulfate; sodium sulfate for 4h; Heating; | A 20% B 70% |
methanol
4-ethynylbenzoic acid methyl ester
methyl 4-(2-methoxy-2-oxoethyl)benzoate
Conditions | Yield |
---|---|
With 4-methylpyridine-1-oxide; chloro(1,5-cyclooctadiene)rhodium(I) dimer; P(p-C6H4F)3 In acetonitrile at 60℃; for 2h; chemoselective reaction; | 83% |
methanol
methyl 4-(cyanomethyl)benzoate
methyl 4-(2-methoxy-2-oxoethyl)benzoate
Conditions | Yield |
---|---|
With hydrogenchloride for 2h; Reflux; | 81% |
With hydrogenchloride at 20℃; for 32h; Heating / reflux; |
4-methoxycarbonylphenyl bromide
methyl chloroacetate
methyl 4-(2-methoxy-2-oxoethyl)benzoate
Conditions | Yield |
---|---|
With manganese; (2,2'-bipyridine)nickel(II) dibromide; trifluoroacetic acid In N,N-dimethyl-formamide at 50℃; for 1h; | 72% |
methanol
4-Trifluoromethylphenylacetic acid
methyl 4-(2-methoxy-2-oxoethyl)benzoate
Conditions | Yield |
---|---|
Stage #1: 4-Trifluoromethylphenylacetic acid With sodium hydride In acetonitrile for 20h; Heating; Stage #2: methanol; sulfuric acid for 2h; Heating; | 51% |
4-(carboxymethyl)benzoic acid
methyl 4-(2-methoxy-2-oxoethyl)benzoate
Conditions | Yield |
---|---|
In methanol | 28.8% |
In methanol | 28.8% |
4-Bromophenylacetonitrile
carbon monoxide
sodium methylate
A
methyl 4-(2-methoxy-2-oxoethyl)benzoate
B
(4-bromo-phenyl)-acetic acid methyl ester
C
methyl 4-(cyanomethyl)benzoate
Conditions | Yield |
---|---|
With dicobalt octacarbonyl In methanol at 50℃; Product distribution; Mechanism; Irradiation; other p-halogenobenzyl cyanides, var. time and initial concn.; |
triptycene
acetyl chloride
A
methyl 4-(2-methoxy-2-oxoethyl)benzoate
B
2,6-diacetyltriptycene
C
2,7-diacetyltriptycene
Conditions | Yield |
---|---|
With hydrogenchloride; aluminium trichloride In nitromethane; dichloromethane for 1.66667h; Further byproducts given. Title compound not separated from byproducts; |
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The Benzeneacetic acid, 4-(methoxycarbonyl)-,methyl ester, with CAS registry number 52787-14-1, has the systematic name of methyl 4-(2-methoxy-2-oxoethyl)benzoate. Besides this, it is also called 4-Methoxycarbonylmethyl-benzoic acid methyl ester. And the chemical formula of this chemical is C11H12O4.
Physical properties of Benzeneacetic acid, 4-(methoxycarbonyl)-,methyl ester: (1)ACD/LogP: 1.83; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 15; (6)ACD/BCF (pH 7.4): 15; (7)ACD/KOC (pH 5.5): 237; (8)ACD/KOC (pH 7.4): 237; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.511; (14)Molar Refractivity: 53.983 cm3; (15)Molar Volume: 180.132 cm3; (16)Polarizability: 21.401×10-24cm3; (17)Surface Tension: 40.08 dyne/cm; (18)Density: 1.156 g/cm3; (19)Flash Point: 145.419 °C; (20)Enthalpy of Vaporization: 53.791 kJ/mol; (21)Boiling Point: 298.021 °C at 760 mmHg; (22)Vapour Pressure: 0.001 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COC(=O)Cc1ccc(cc1)C(=O)OC
(2)InChI: InChI=1/C11H12O4/c1-14-10(12)7-8-3-5-9(6-4-8)11(13)15-2/h3-6H,7H2,1-2H3
(3)InChIKey: QAQYBHOZQQRJBA-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C11H12O4/c1-14-10(12)7-8-3-5-9(6-4-8)11(13)15-2/h3-6H,7H2,1-2H3
(5)Std. InChIKey: QAQYBHOZQQRJBA-UHFFFAOYSA-N