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3-(3,4-DIMETHOXY-PHENYL)-3-OXO-PROPIONICACIDETHYLESTER

3-(3,4-DIMETHOXY-PHENYL)-3-OXO-PROPIONICACIDETHYLESTER structure

CAS No:
4687-37-0
Formula:
C13H16O5
Chemical Name:
3-(3,4-DIMETHOXY-PHENYL)-3-OXO-PROPIONICACIDETHYLESTER
Synonyms:
Ethylveratroylacetate;ETHYL3,4-DIMETHOXYBENZOYLACETATE;Ethyl3,4-diMethoxybenzoylacetate97%;Ethyl3-oxo-3-(3,4-dimethoxyphenyl)propanoate;ETHYL3-(3,4-DIMETHOXYPHENYL)-3-OXOPROPANOATE;3-(3,4-DIMETHOXY-PHENYL)-3-OXO-PROPIONICACIDETHYLESTER
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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3-(3,4-DIMETHOXY-PHENYL)-3-OXO-PROPIONICACIDETHYLESTER Basic Attributes

Molecular Weight：

252.26

Exact Mass：

252.099777

DSSTox ID：

DTXSID20374336

HScode：

2918990090

Characteristics

PSA：

61.8

XLogP3：

1.9

Density：

1.1±0.1 g/cm3

Melting Point：

37-41 °C(lit.)

Boiling Point：

350.9°C at 760 mmHg

Flash Point：

175.8±11.7 °C

Refractive Index：

1.500

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

R22

safety instructions：

S36

Marks：

Precautionary statement(s)：

P264, P270, P301+P312, P330, P501

Hazard Statements：

H302

GHS Classification：

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P264, P270, P301+P312, P330, and P501|Aggregated GHS information provided by 39 companies from 2 notifications to the ECHA C&L Inventory.

3-(3,4-DIMETHOXY-PHENYL)-3-OXO-PROPIONICACIDETHYLESTER Use and Manufacturing

General procedure: The substrate b-ketoesters 10 a–n were either purchased or synthesized following published procedures. Some benzoylacetates were commercially available. Ethyl 3-oxo-3-phenyl propanoate (10a) was purchased. The reaction of benzoylacetates 10 b–n was prepared as described in previous reports. 25–27 A solution of a substituted acetophenone 8 a–n (0.05 mol) dissolved in toluene (50 mL) was added dropwise to a solution containing diethyl carbonate (9) (0.10 mol) and sodium hydride (0.15 mol 60percent dispersion in mineral oil). The mixture was stirred at room temperature, and then refluxed for 30 min. The mixture was poured into ice water, acidified with glacial acetic acid, and extracted with EtOAc (3x100 mL). The EtOAc extract was then dried over anhydrous MgSO4. After removal of the solvent in vacuo, the crude products were purified by silica gel column chromatography eluting with dichloromethane to afford benzoylacetates 10 b–n. All synthetic compounds were in agreement with 1H NMR, 13C NMR, IR and mass spectroscopic data.[Reference Example 1]

Computed Properties

Molecular Weight:252.26
XLogP3:1.9
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:7
Exact Mass:252.09977361
Monoisotopic Mass:252.09977361
Topological Polar Surface Area:61.8
Heavy Atom Count:18
Complexity:289
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 4687-37-0

Grade: Pharmaceutical Grade

Content: 99%

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Guide of 3-(3,4-DIMETHOXY-PHENYL)-3-OXO-PROPIONICACIDETHYLESTER

Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Latest News
Learn More Other Chemicals

3-(3,4-DIMETHOXY-PHENYL)-3-OXO-PROPIONICACIDETHYLESTER

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