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2881-63-2 molecular structure
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ethyl 3-(4-chlorophenyl)-3-oxopropanoate

ChemBase ID: 152993
Molecular Formular: C11H11ClO3
Molecular Mass: 226.65624
Monoisotopic Mass: 226.03967189
SMILES and InChIs

SMILES:
CCOC(=O)CC(=O)c1ccc(cc1)Cl
Canonical SMILES:
CCOC(=O)CC(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C11H11ClO3/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7H2,1H3
InChIKey:
DGCZHKABHPDNCC-UHFFFAOYSA-N

Cite this record

CBID:152993 http://www.chembase.cn/molecule-152993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(4-chlorophenyl)-3-oxopropanoate
IUPAC Traditional name
ethyl 3-(4-chlorophenyl)-3-oxopropanoate
Synonyms
3-(4-Chlorophenyl)-3-oxopropanoic acid ethyl ester
Ethyl 3-(4-chlorophenyl)-3-oxopropanoate
NSC 406743
Ethyl (4-chlorobenzoyl)acetate
ethyl 3-(4-chlorophenyl)-3-oxopropanoate
(4-氯苯甲酰基)乙酸乙酯
CAS Number
2881-63-2
MDL Number
MFCD00018713
PubChem SID
24879805
162247134
PubChem CID
101336

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 101336 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.610937  H Acceptors
H Donor LogD (pH = 5.5) 2.529865 
LogD (pH = 7.4) 2.5296016  Log P 2.5298684 
Molar Refractivity 57.1274 cm3 Polarizability 22.263731 Å3
Polar Surface Area 43.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
268-269 °C(lit.) expand Show data source
Density
1.218 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.5500(lit.) expand Show data source
Hydrophobicity(logP)
2.67 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Linear Formula
ClC6H4COCH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 559210 external link
Packaging
1, 5 g in glass bottle
Application
Reactant involved in:
• Tandem condensation-cyclization reactions1
• Stereoselective ketonization-olefination of indoles2
• Synthesis of antiplasmodial agents3
• SIRT 1/2 inhibitor preparation for use as antitumor agents4
• Synthesis of mineralocorticoid receptor antagonists5
• Intramolecular Michael addition reactions6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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