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CAS No.: | 67593-46-8 |
---|---|
Name: | 2-Acetyl-3-(2-chlorophenyl)acrylic acid methyl ester |
Article Data: | 4 |
Molecular Structure: | |
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 |
2-chloro-benzaldehyde
acetoacetic acid methyl ester
methyl 2-(2-chlorophenylmethylene)acetoacetate
Conditions | Yield |
---|---|
With piperidine; acetic acid In benzene for 4h; Ambient temperature; | 84% |
With piperidine In tetrahydrofuran for 4h; Inert atmosphere; Reflux; |
2-chloro-benzaldehyde
acetoacetic acid methyl ester
methyl 2-(2-chlorophenylmethylene)acetoacetate
Conditions | Yield |
---|---|
With acetic acid In ethyl acetate; isopropyl alcohol |
methyl 2-(2-chlorophenylmethylene)acetoacetate
Conditions | Yield |
---|---|
With triethylsilane; iron(III) chloride hexahydrate In dichloromethane at 20℃; for 36h; chemoselective reaction; | 90% |
methyl 2-(2-chlorophenylmethylene)acetoacetate
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 | Yield |
---|---|
In toluene for 26h; Heating / reflux; | 75.3% |
o-chlorobenzylidene malononitrile
methyl 2-(2-chlorophenylmethylene)acetoacetate
Conditions | Yield |
---|---|
With ammonium hydroxide In methanol at 20℃; for 4h; | 73% |
methyl 2-(2-chlorophenylmethylene)acetoacetate
3-amino-2-crotonic acid 2,2-ethylenedioxy propyl ester
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 | Yield |
---|---|
In ethanol Heating; | 47% |
methyl 2-(2-chlorophenylmethylene)acetoacetate
3-methylaminobut-2-enoic acid methyl ester
A
dimethyl 4-(2-chlorophenyl)-1,2,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
B
2-(2-Chloro-phenyl)-4-methyl-6-methylamino-cyclohexa-3,5-diene-1,3-dicarboxylic acid dimethyl ester
Conditions | Yield |
---|---|
In benzene for 2h; Heating; | A 36% B 5.2% |
In ethanol Heating; | A 5% B n/a |
methyl 2-(2-chlorophenylmethylene)acetoacetate
acetoacetic acid methyl ester
Conditions | Yield |
---|---|
With acetic anhydride; zinc(II) chloride Heating; |
O-methylisourea hemisulfate
methyl 2-(2-chlorophenylmethylene)acetoacetate
Conditions | Yield |
---|---|
With sodium hydrogencarbonate; 1-butyl-3-methylimidazolium Tetrafluoroborate at 55 - 65℃; for 24h; Title compound not separated from byproducts; |
O-methylisourea hemisulfate
chloroformic acid ethyl ester
methyl 2-(2-chlorophenylmethylene)acetoacetate
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; |
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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: 5.46×10-5 mmHg 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