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6362-63-6 molecular structure
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ethyl 3-cyano-2-oxo-3-phenylpropanoate

ChemBase ID: 52433
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
C(=O)(C(=O)C(c1ccccc1)C#N)OCC
Canonical SMILES:
CCOC(=O)C(=O)C(c1ccccc1)C#N
InChI:
InChI=1S/C12H11NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKey:
YWNRATDDUSMBPR-UHFFFAOYSA-N

Cite this record

CBID:52433 http://www.chembase.cn/molecule-52433.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-cyano-2-oxo-3-phenylpropanoate
IUPAC Traditional name
ethyl 3-cyano-2-oxo-3-phenylpropanoate
Synonyms
Ethyl 3-cyano-3-phenylpyruvate
ethyl 3-cyano-2-oxo-3-phenylpropanoate
3-Cyano-3-phenylpyruvic acid ethyl ester
Ethyl 3-cyano-2-oxo-3-phenylpropionate
Ethyl 3-cyano-3-phenylpyruvate
3-氰基-3-苯基丙酮酸乙酯
CAS Number
6362-63-6
EC Number
228-844-7
MDL Number
MFCD00019801
PubChem SID
24849106
162057196
PubChem CID
22845

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.261267  H Acceptors
H Donor LogD (pH = 5.5) 2.4288018 
LogD (pH = 7.4) 2.4229457  Log P 2.4288769 
Molar Refractivity 57.5003 cm3 Polarizability 22.074678 Å3
Polar Surface Area 67.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
124-128 °C(lit.) expand Show data source
125-128°C expand Show data source
128-130°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
C6H5CH(CN)C(O)CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 151262 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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