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6935-44-0 molecular structure
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ethyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate

ChemBase ID: 77596
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
O=C(/C(=C\c1ccc(cc1)O)/C#N)OCC
Canonical SMILES:
CCOC(=O)/C(=C\c1ccc(cc1)O)/C#N
InChI:
InChI=1S/C12H11NO3/c1-2-16-12(15)10(8-13)7-9-3-5-11(14)6-4-9/h3-7,14H,2H2,1H3
InChIKey:
HRBVVSOFSLPAOY-UHFFFAOYSA-N

Cite this record

CBID:77596 http://www.chembase.cn/molecule-77596.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
IUPAC Traditional name
ethyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
Synonyms
Ethyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
4-(2-Cyano-3-ethoxy-3-oxoprop-1-en-1-yl)phenol
Ethyl 2-cyano-3-(4-hydroxyphenyl)acrylate
CAS Number
6935-44-0
MDL Number
MFCD00188426
PubChem SID
162042468
PubChem CID
1550980

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR15088 external link Add to cart Please log in.
Data Source Data ID
PubChem 1550980 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.389319  H Acceptors
H Donor LogD (pH = 5.5) 2.3798583 
LogD (pH = 7.4) 2.3383095  Log P 2.380415 
Molar Refractivity 59.6121 cm3 Polarizability 22.427586 Å3
Polar Surface Area 70.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
201-202°C expand Show data source
Flash Point
110°C expand Show data source
Density
1.105 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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