4-Methoxycarbonylmethylbenzoic acid methyl ester supplier

Name
4-METHOXYCARBONYLMETHYL-BENZOIC ACID METHYL ESTER
EINECS 692-016-5
CAS No. 52787-14-1
Article Data26
CAS DataBase
Density 1.156 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Dimethyl p-(carboxymethyl)benzoate;Homoterephthalic acid dimethylester;Methyl 4-(2-methoxy-2-oxoethyl)benzoate;
PSA 52.60000
LogP 1.18870

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%

...Expand

: 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-methoxycarbonimidoylmethyl-benzoic acid methyl ester; hydrochloride

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

Conditions

Conditions	Yield
With sodium hydrogencarbonate In diethyl ether Yield given;

: 99-75-2
4-methyl-benzoic acid methyl ester

CO2 anion radical: CO2 anion radical

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

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1: 80 percent / N-bromosuccinimide, dibenzoyl-peroxide / CCl4 / 2.5 h / Heating 2: 54 percent / dimethylsulfoxide / 2 h / 40 °C 3: HCl / 8 h / Heating 4: aq. NaHCO3 / diethyl ether View Scheme

: 2417-72-3
Methyl 4-(bromomethyl)benzoate

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

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 54 percent / dimethylsulfoxide / 2 h / 40 °C 2: HCl / 8 h / Heating 3: aq. NaHCO3 / diethyl ether View Scheme
Multi-step reaction with 3 steps 1: water; methanol / 5 h / Reflux 2: sodium hydroxide / methanol / 90 °C 3: sulfuric acid / 90 °C View Scheme
Multi-step reaction with 3 steps 1: tetrabutyl ammonium fluoride / acetonitrile / 12 h / 25 °C 2: sodium hydroxide; water / methanol / 12 h / 90 °C 3: sulfuric acid / 18 h / 90 °C View Scheme

: 76469-88-0
methyl 4-(cyanomethyl)benzoate

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

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: HCl / 8 h / Heating 2: aq. NaHCO3 / diethyl ether View Scheme
With hydrogenchloride In methanol at 20℃; for 32h; Heating / reflux;
Multi-step reaction with 2 steps 1: sodium hydroxide / methanol / 90 °C 2: sulfuric acid / 90 °C View Scheme
Multi-step reaction with 2 steps 1: sodium hydroxide; water / methanol / 12 h / 90 °C 2: sulfuric acid / 18 h / 90 °C View Scheme

: 1642-81-5
p-(chloromethyl)benzoic acid

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

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 100 percent / aq. NaHCO3 / tetrahydrofuran / 48 h / 20 - 25 °C 2: 90 percent / aq. H2SO4 / 6 h / Heating 3: 91 percent / H2SO4 / a) from 20 deg C to 25 deg C, 3 d, b) reflux, 4.5 h View Scheme

: 50685-26-2
4-(cyanomethyl)benzoic acid

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

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 90 percent / aq. H2SO4 / 6 h / Heating 2: 91 percent / H2SO4 / a) from 20 deg C to 25 deg C, 3 d, b) reflux, 4.5 h View Scheme

: 4395-87-3
(4-isopropylphenyl)acetonitrile

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

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aqueous nitric acid 2: sulfuric acid View Scheme

: 876-31-3
4-(cyanomethyl)benzonitrile

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

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aqueous sulfuric acid 2: sulfuric acid View Scheme

: 6737-42-4
1,3-bis-(diphenylphosphino)propane

: 147283-85-0
(4-Trifluoromethanesulfonyloxy-phenyl)-acetic acid methyl ester

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

Conditions

Conditions	Yield
bis(triphenylphosphine)palladium(II)-chloride In methanol; dimethyl sulfoxide

: 101-97-3
Ethyl 2-phenylethanoate

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

Conditions

Conditions	Yield
Multi-step reaction with 4 steps 1.1: aluminum (III) chloride / carbon disulfide / 12 h / 50 °C 2.1: sodium hydroxide / tetrahydrofuran; water / 1.5 h / 20 °C 3.1: potassium hydroxide / water; 1,4-dioxane / 0.17 h / 0 °C / Cooling with ice 3.2: 3 h / 0 °C / Cooling with ice 4.1: thionyl chloride / N,N-dimethyl-formamide / 4 h / 50 °C View Scheme

: 1528-42-3
ethyl 4-acetylphenylacetate

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

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1.1: sodium hydroxide / tetrahydrofuran; water / 1.5 h / 20 °C 2.1: potassium hydroxide / water; 1,4-dioxane / 0.17 h / 0 °C / Cooling with ice 2.2: 3 h / 0 °C / Cooling with ice 3.1: thionyl chloride / N,N-dimethyl-formamide / 4 h / 50 °C View Scheme

: sodium 4-acetyl-phenylacetate

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

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1.1: potassium hydroxide / water; 1,4-dioxane / 0.17 h / 0 °C / Cooling with ice 1.2: 3 h / 0 °C / Cooling with ice 2.1: thionyl chloride / N,N-dimethyl-formamide / 4 h / 50 °C View Scheme

: 6018-41-3
methyl coumalate

: Methyl 3,3-dimethoxy-2-methylbutanoate

A: 23038-61-1
dimethyl 4-methylbenzene-1,3-dicarboxylate

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

Conditions

Conditions	Yield
In toluene at 200℃; for 16h; Overall yield = 76 %; regioselective reaction;

...Expand

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

: 22744-12-3
[4-(methoxycarbonyl)phenyl]acetic acid

Conditions

Conditions	Yield
With lithium hydroxide monohydrate; water In tetrahydrofuran; ethanol at 25℃; for 10h;	94.4%
With water; potassium carbonate In methanol at 20℃; for 24h;	93%
With potassium carbonate In water 100 deg C, 5 min; 35 deg C, 1 h;	85%

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

: 4866-85-7
1-(hydroxymethyl)-4-(2-hydroxyethyl)benzene

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran at 20 - 30℃; Cooling with ice;	90%
With lithium aluminium tetrahydride In diethyl ether Reflux;	89%
With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 2h;

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

: 106-95-6
allyl bromide

: 153802-44-9
4-(1-Methoxycarbonyl-but-3-enyl)-benzoic acid methyl ester

Conditions

Conditions	Yield
With potassium hydride	89%

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

: 106-96-7
propargyl bromide

: 146464-90-6
α-propargylhomoterephthalic acid dimethyl ester

Conditions

Conditions	Yield
Stage #1: methyl 4-(2-methoxy-2-oxoethyl)benzoate; propargyl bromide In tetrahydrofuran at -10℃; Inert atmosphere; Stage #2: With lithium hexamethyldisilazane In tetrahydrofuran at -10℃; Temperature; Solvent; Reagent/catalyst;	87%
Stage #1: methyl 4-(2-methoxy-2-oxoethyl)benzoate With sodium hydride In tetrahydrofuran at 0 - 15℃; Autoclave; Stage #2: propargyl bromide In tetrahydrofuran at -20 - 10℃; for 5h;	64.5%
With potassium hydride 1.) THF, 0 deg C, 1 h, 2.) THF, a0) o deg C, 30 min, b) RT, 16 h; Yield given. Multistep reaction;

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

: 143260-83-7
1-(2-hydroxyethyl)-4-(3-hydroxypropyl)benzene

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In diethyl ether Reflux;	85%

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

: trimethyl((1-phenylcyclopentyl)peroxy)silane

: methyl 4-(1-methoxy-1,7-dioxo-7-phenylheptan-2-yl)benzoate

Conditions

Conditions	Yield
Stage #1: methyl 4-(2-methoxy-2-oxoethyl)benzoate With dmap; copper(l) iodide In N,N-dimethyl-formamide at 20℃; for 0.166667h; Inert atmosphere; Stage #2: trimethyl((1-phenylcyclopentyl)peroxy)silane In N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere;	80%

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

: 17754-90-4
4-(Diethylamino)salicylaldehyde

: 177093-56-0
4-(7-Diethylamino-2-oxo-2H-chromen-3-yl)-benzoic acid methyl ester

Conditions

Conditions	Yield
With piperidine; pyridine at 100℃; for 15h;	76%

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

: 62-53-3
aniline

: 1276030-38-6
methyl 4-(2-oxo-2-(phenylamino)ethyl)benzoate

Conditions

Conditions	Yield
With C18H15IMnN3O3; sodium t-butanolate In toluene at 90℃; for 18h; Inert atmosphere; Schlenk technique;	76%
With bis(1,5-cyclooctadiene)nickel (0); C45H61N2(1+)*Cl(1-); potassium tert-butylate In toluene at 140℃; for 16h; Reagent/catalyst;	65%

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

: trimethyl((1-phenylcycloheptyl)peroxy)silane

: methyl 4-(1-methoxy-1,9-dioxo-9-phenylnonan-2-yl)benzoate

Conditions

Conditions	Yield
Stage #1: methyl 4-(2-methoxy-2-oxoethyl)benzoate With dmap; copper(l) iodide In N,N-dimethyl-formamide at 20℃; for 0.166667h; Inert atmosphere; Stage #2: trimethyl((1-phenylcycloheptyl)peroxy)silane In N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere;	75%

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

: trimethyl((1-(p-tolyl)cyclopentyl)peroxy)silane

: methyl 4-(1-methoxy-1,7-dioxo-7-(4-tolyl)heptan-2-yl)benzoate

Conditions

Conditions	Yield
Stage #1: methyl 4-(2-methoxy-2-oxoethyl)benzoate With dmap; copper(l) iodide In N,N-dimethyl-formamide at 20℃; for 0.166667h; Inert atmosphere; Stage #2: trimethyl((1-(p-tolyl)cyclopentyl)peroxy)silane In N,N-dimethyl-formamide at 50℃; for 1h; Inert atmosphere;	73%

: 102-96-5
(2-nitroethenyl)benzene

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

: C19H19NO6

Conditions

Conditions	Yield
Stage #1: methyl 4-(2-methoxy-2-oxoethyl)benzoate With 1-((1R,2R)-2-aminocyclohexyl)-3-(3,5-bis(trifluoromethyl)phenyl)thiourea In N,N-dimethyl-formamide at 20℃; for 0.0833333h; Michael Addition; Stage #2: (2-nitroethenyl)benzene In N,N-dimethyl-formamide at 20℃; for 48h; Michael Addition; diastereoselective reaction;	70%

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

: 62-53-3
aniline

A: 1276030-38-6
methyl 4-(2-oxo-2-(phenylamino)ethyl)benzoate

B: 4-(2-oxo-2-(phenylamino)ethyl)-N-phenylbenzamide

Conditions

Conditions	Yield
With C18H15IMnN3O3; sodium t-butanolate In toluene at 120℃; for 18h; Catalytic behavior; Temperature; Inert atmosphere; Schlenk technique;	A 66% B 28%

...Expand

: 27935-87-1
cyclopentylmethyl Iodide

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

: ammonium chloride

: 4-(2-cyclopentyl-1-methoxycarbonyl-ethyl)-benzoic acid methyl ester

Conditions

Conditions	Yield
In tetrahydrofuran; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone	65.7%
In tetrahydrofuran; 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone	65.7%

...Expand

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

: 106-96-7
propargyl bromide

A: 1026380-17-5
dipropargyl homoterephthalic acid dimethyl ester

B: 146464-90-6
α-propargylhomoterephthalic acid dimethyl ester

Conditions

Conditions	Yield
With tetra-(n-butyl)ammonium iodide; potassium carbonate In N,N-dimethyl acetamide at 25 - 30℃; for 26h; Concentration;	A n/a B 65.6%
Stage #1: methyl 4-(2-methoxy-2-oxoethyl)benzoate With sodium hydride In tetrahydrofuran; mineral oil at 0℃; for 1h; Stage #2: propargyl bromide In tetrahydrofuran; mineral oil at 0 - 20℃; for 17h;
With tetra-(n-butyl)ammonium iodide; potassium carbonate In N,N-dimethyl acetamide at 25 - 30℃; Concentration;

...Expand

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

: 4637-24-5
N,N-dimethyl-formamide dimethyl acetal

: methyl 4-(1-(dimethylamino)-3-methoxy-3-oxoprop-1-en-2-yl)benzoate

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 60℃; for 4h;	63%

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

: 33266-08-9
1,4-dibenzoyloxy-9,10-anthraquinone

: C34H20O8

Conditions

Conditions	Yield
With potassium carbonate In dimethyl sulfoxide at 100℃; for 1h; Inert atmosphere;	58%

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

: 74-88-4
methyl iodide

: 77959-48-9
4-(1-methoxycarbonyl-ethyl)-benzoic acid methyl ester

Conditions

Conditions	Yield
Stage #1: methyl 4-(2-methoxy-2-oxoethyl)benzoate With sodium hydride In tetrahydrofuran at 0℃; for 1h; Metallation; Stage #2: methyl iodide In tetrahydrofuran at 0 - 20℃; for 16.5h; Methylation; Further stages.;	56%
With potassium hydride 1.) THF, 0 deg C, 30 min, 2.) THF, 0 deg C, 30 min; Yield given. Multistep reaction;

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

: trimethyl((1-phenylcyclohexyl)peroxy)silane

: methyl 4-(1-methoxy-1,8-dioxo-8-phenyloctan-2-yl)benzoate

Conditions

Conditions	Yield
Stage #1: methyl 4-(2-methoxy-2-oxoethyl)benzoate With dmap; copper(l) iodide In N,N-dimethyl-formamide at 20℃; for 0.166667h; Inert atmosphere; Stage #2: trimethyl((1-phenylcyclohexyl)peroxy)silane In N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere;	56%

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

: C20H34O2Si

: methyl 4-(1-cyclohexyl-2-methoxy-2-oxoethyl)benzoate

Conditions

Conditions	Yield
Stage #1: methyl 4-(2-methoxy-2-oxoethyl)benzoate With dmap; copper(l) iodide In N,N-dimethyl-formamide at 20℃; for 0.166667h; Inert atmosphere; Stage #2: C20H34O2Si In N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere;	55%

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

: 1896-62-4
(E)-benzalacetone

: 1300627-45-5
C21H22O5

Conditions

Conditions	Yield
With pyrrolidine In dichloromethane at 20℃; for 48h; Michael addition;	54%

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

: 75-03-6
ethyl iodide

: 88392-91-0
dimethyl α-ethylhomoterephthalate

Conditions

Conditions	Yield
Stage #1: methyl 4-(2-methoxy-2-oxoethyl)benzoate With sodium hydride In tetrahydrofuran at 0℃; for 1h; Metallation; Stage #2: ethyl iodide In tetrahydrofuran at 0 - 20℃; for 17h; Alkylation; Further stages.;	51%

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

: ((1-(4-fluorophenyl)cyclopentyl)peroxy)trimethylsilane

: methyl 4-(7-(4-fluorophenyl)-1-methoxy-1,7-dioxoheptan-2-yl)benzoate

Conditions

Conditions	Yield
Stage #1: methyl 4-(2-methoxy-2-oxoethyl)benzoate With dmap; copper(l) iodide In N,N-dimethyl-formamide at 20℃; for 0.166667h; Inert atmosphere; Stage #2: ((1-(4-fluorophenyl)cyclopentyl)peroxy)trimethylsilane In N,N-dimethyl-formamide at 50℃; for 1h; Inert atmosphere;	50%

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

: 52853-40-4
6-bromomethyl-2,4-diaminopteridine hydrobromide

: 106-96-7
propargyl bromide

A: 146464-91-7
methyl-4-(2-((2,4-diaminopteridin-6-yl)methyl)-1-methoxy-1-oxopent-4-yn-2-yl)benzoate

B: 4-[2-(2,4-diamino-pteridin-6-yl)-1-methoxycarbonyl-ethyl]-benzoic acid methyl ester

Conditions

Conditions	Yield
Multistep reaction;	A n/a B 45%

...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

Product Name

4-METHOXYCARBONYLMETHYL-BENZOIC ACID METHYL ESTER

Synthetic route

4-Methoxycarbonylmethylbenzoic acid methyl ester Specification

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