Name: 2-Acetyl-3-(2-chlorophenyl)acrylic acid methyl ester
SKU: 67593-46-8

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Basic Information

Molecular Structure:
CAS No.:	67593-46-8
Name:	2-Acetyl-3-(2-chlorophenyl)acrylic acid methyl ester
Article Data:	4

Formula:	C₁₂H₁₁ClO₃
Molecular Weight:	238.671
Synonyms:	Methyl2-(2-chlorobenzylidene)acetoacetate;NSC 172863;2-(2-Chloro-benzylidene)-3-oxo-butyric acid methyl ester;
EINECS:	1592732-453-0
Density:	1.241 g/cm³
Boiling Point:	347.2 °C at 760 mmHg
Flash Point:	142.6 °C
PSA:	43.37000
LogP:	2.48540

Synthetic route

: 89-98-5
2-chloro-benzaldehyde

: 105-45-3
acetoacetic acid methyl ester

: 67593-46-8
methyl 2-(2-chlorophenylmethylene)acetoacetate

Conditions

Conditions	Yield
With piperidine; acetic acid In benzene for 4h; Ambient temperature;	84%
With piperidine In tetrahydrofuran for 4h; Inert atmosphere; Reflux;

methanolic dimethylamine: methanolic dimethylamine

: 89-98-5
2-chloro-benzaldehyde

: 105-45-3
acetoacetic acid methyl ester

: 67593-46-8
methyl 2-(2-chlorophenylmethylene)acetoacetate

Conditions

Conditions	Yield
With acetic acid In ethyl acetate; isopropyl alcohol

...Expand

: 67593-46-8
methyl 2-(2-chlorophenylmethylene)acetoacetate

: methyl 2-(2-chlorobenzyl)-3-oxobutanoate

Conditions

Conditions	Yield
With triethylsilane; iron(III) chloride hexahydrate In dichloromethane at 20℃; for 36h; chemoselective reaction;	90%

: 3-amino-4-(2,2-diethoxy-ethoxy)but-2-enoic acid ethyl ester

: 67593-46-8
methyl 2-(2-chlorophenylmethylene)acetoacetate

: 225939-13-9
4-(2-chlorophenyl)-2-(2,2-diethoxy-ethoxymethyl)-6-methyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-ethyl ester 5-methyl ester

Conditions

Conditions	Yield
In toluene for 26h; Heating / reflux;	75.3%

: 2698-41-1
o-chlorobenzylidene malononitrile

: 67593-46-8
methyl 2-(2-chlorophenylmethylene)acetoacetate

: methyl 4,6-bis(2-chlorophenyl)-5,5-dicyano-2-methyl-1,4,5,6-tetrahydropyridine-3-carboxylate

Conditions

Conditions	Yield
With ammonium hydroxide In methanol at 20℃; for 4h;	73%

: 67593-46-8
methyl 2-(2-chlorophenylmethylene)acetoacetate

: 86780-81-6
3-amino-2-crotonic acid 2,2-ethylenedioxy propyl ester

: 103785-54-2
4-(2-Chloro-phenyl)-2,6-dimethyl-1,4-dihydro-pyridine-3,5-dicarboxylic acid 3-methyl ester 5-(2-methyl-[1,3]dioxolan-2-ylmethyl) ester

Conditions

Conditions	Yield
In ethanol Heating;	47%

: 67593-46-8
methyl 2-(2-chlorophenylmethylene)acetoacetate

: 13412-12-9, 21759-68-2, 21759-69-3
3-methylaminobut-2-enoic acid methyl ester

A: 109329-68-2
dimethyl 4-(2-chlorophenyl)-1,2,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate

B: 109329-69-3
2-(2-Chloro-phenyl)-4-methyl-6-methylamino-cyclohexa-3,5-diene-1,3-dicarboxylic acid dimethyl ester

Conditions

Conditions	Yield
In benzene for 2h; Heating;	A 36% B 5.2%
In ethanol Heating;	A 5% B n/a

...Expand

: 67593-46-8
methyl 2-(2-chlorophenylmethylene)acetoacetate

: 105-45-3
acetoacetic acid methyl ester

: 4-(2-chloro-phenyl)-2,6-dimethyl-4H-pyran-3,5-dicarboxylic acid dimethyl ester

Conditions

Conditions	Yield
With acetic anhydride; zinc(II) chloride Heating;

: 29427-58-5
O-methylisourea hemisulfate

: 67593-46-8
methyl 2-(2-chlorophenylmethylene)acetoacetate

A: methyl 6-(2-chlorophenyl)-2-methoxy-4-methyl-1,6-dihydropyrimidine-5-carboxylate

B: methyl 6-(2-chlorophenyl)-2-methoxy-4-methyl-3,6-dihydropyrimidine-5-carboxylate

Conditions

Conditions	Yield
With sodium hydrogencarbonate; 1-butyl-3-methylimidazolium Tetrafluoroborate at 55 - 65℃; for 24h; Title compound not separated from byproducts;

...Expand

: 29427-58-5
O-methylisourea hemisulfate

: 541-41-3
chloroformic acid ethyl ester

: 67593-46-8
methyl 2-(2-chlorophenylmethylene)acetoacetate

: methyl 4-(2-chlorophenyl)-3-ethoxycarbonyl-6-methyl-2-oxo-3,4-dihydropyrimidine-1H-5-carboxylate

Conditions

Conditions	Yield
Stage #1: O-methylisourea hemisulfate; methyl 2-(2-chlorophenylmethylene)acetoacetate With sodium hydrogencarbonate; 1-butyl-3-methylimidazolium Tetrafluoroborate at 55 - 65℃; for 24h; Stage #2: chloroformic acid ethyl ester With pyridine In ethanol at 20℃; for 0.5h; Stage #3: With hydrogenchloride In methanol at 20℃; for 0.666667h;

...Expand

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Specification

The 2-Acetyl-3-(2-chlorophenyl)acrylic acid methyl ester with the cas number 67593-46-8 is also called 2-(2-Chloro-benzylidene)-3-oxo-butyric acid methyl ester. The systematic name is methyl (2Z)-2-[(2-chlorophenyl)methylidene]-3-oxobutanoate. Its molecular formula is C₁₂H₁₁ClO₃. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 2.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.06; (4)ACD/LogD (pH 7.4): 2.06; (5)ACD/BCF (pH 5.5): 21.55; (6)ACD/BCF (pH 7.4): 21.55; (7)ACD/KOC (pH 5.5): 313.43; (8)ACD/KOC (pH 7.4): 313.43; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37 Å²; (13)Index of Refraction: 1.564; (14)Molar Refractivity: 62.58 cm³; (15)Molar Volume: 192.2 cm³; (16)Polarizability: 24.8×10^-24cm³; (17)Surface Tension: 42.6 dyne/cm; (18)Enthalpy of Vaporization: 59.15 kJ/mol; (19)Vapour Pressure: 5.46×10^-5mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccccc1/C=C(/C(=O)C)C(=O)OC
(2)InChI: InChI=1/C12H11ClO3/c1-8(14)10(12(15)16-2)7-9-5-3-4-6-11(9)13/h3-7H,1-2H3/b10-7-
(3)InChIKey: MNMKWCPLHQYQLU-YFHOEESVBK