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| CAS No.: | 52787-14-1 |
|---|---|
| Name: | 4-METHOXYCARBONYLMETHYL-BENZOIC ACID METHYL ESTER |
| Article Data: | 26 |
| Molecular Structure: | |
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| 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 |
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- 548773-13-32-amino-4,6-dimethylpyrimidine-5-carboxylic acid
- 67-56-1
methanol
- 501-89-3
4-(carboxymethyl)benzoic acid
- 52787-14-1
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% |
- 67-56-1
methanol
- 253684-21-8
1,1-dibromo-2-(4-methoxycarbonylphenyl)ethene
- 52787-14-1
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% |
- 67-56-1
methanol
- 501-89-3
4-(carboxymethyl)benzoic acid
A
- 52787-14-1
methyl 4-(2-methoxy-2-oxoethyl)benzoate
B
- 87524-66-1
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% |
- 67-56-1
methanol
- 3034-86-4
4-ethynylbenzoic acid methyl ester
- 52787-14-1
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% |
- 67-56-1
methanol
- 76469-88-0
methyl 4-(cyanomethyl)benzoate
- 52787-14-1
methyl 4-(2-methoxy-2-oxoethyl)benzoate
| Conditions | Yield |
|---|---|
| With hydrogenchloride for 2h; Reflux; | 81% |
| With hydrogenchloride at 20℃; for 32h; Heating / reflux; |
- 619-42-1
4-methoxycarbonylphenyl bromide
- 96-34-4
methyl chloroacetate
- 52787-14-1
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% |
- 67-56-1
methanol
- 32857-62-8
4-Trifluoromethylphenylacetic acid
- 52787-14-1
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% |
- 501-89-3
4-(carboxymethyl)benzoic acid
- 52787-14-1
methyl 4-(2-methoxy-2-oxoethyl)benzoate
| Conditions | Yield |
|---|---|
| In methanol | 28.8% |
| In methanol | 28.8% |
- 16532-79-9
4-Bromophenylacetonitrile
- 201230-82-2
carbon monoxide
- 124-41-4
sodium methylate
A
- 52787-14-1
methyl 4-(2-methoxy-2-oxoethyl)benzoate
B
- 41841-16-1
(4-bromo-phenyl)-acetic acid methyl ester
C
- 76469-88-0
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.; |
- 477-75-8
triptycene
- 75-36-5
acetyl chloride
A
- 52787-14-1
methyl 4-(2-methoxy-2-oxoethyl)benzoate
B
- 140245-70-1
2,6-diacetyltriptycene
C
- 140245-69-8
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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Specification
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