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Cas Database

Name	4-Methoxycarbonylmethylbenzoic acid methyl ester	EINECS	692-016-5
CAS No.	52787-14-1	Density	1.156 g/cm³
PSA	52.60000	LogP	1.18870
Solubility	N/A	Melting Point	20 °C
Formula	C₁₁H₁₂O₄	Boiling Point	298.021 °C at 760 mmHg
Molecular Weight	208.214	Flash Point	145.419 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Dimethyl p-(carboxymethyl)benzoate;Homoterephthalic acid dimethylester;Methyl 4-(2-methoxy-2-oxoethyl)benzoate;	Article Data	26

4-Methoxycarbonylmethylbenzoic acid methyl ester Synthetic route

: 67-56-1
methanol

: 501-89-3
4-(carboxymethyl)benzoic acid

: 52787-14-1
methyl 4-(2-methoxy-2-oxoethyl)benzoate

Conditions

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

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

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

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

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

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

Conditions	Yield
Stage #1: 4-Trifluoromethylphenylacetic acid With sodium hydride In acetonitrile for 20h; Heating; Stage #2: methanol; sulfuric acid for 2h; Heating;	51%

: nickel (II) chloride hexahydrate

: 501-89-3
4-(carboxymethyl)benzoic acid

: 52787-14-1
methyl 4-(2-methoxy-2-oxoethyl)benzoate

Conditions

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

Conditions	Yield
With dicobalt octacarbonyl In methanol at 50℃; Product distribution; Mechanism; Irradiation; other p-halogenobenzyl cyanides, var. time and initial concn.;

...Expand

: 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

D: C26H20O3

Conditions

Conditions	Yield
With hydrogenchloride; aluminium trichloride In nitromethane; dichloromethane for 1.66667h; Further byproducts given. Title compound not separated from byproducts;

...Expand

4-Methoxycarbonylmethylbenzoic acid methyl ester 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

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