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116460-89-0 molecular structure
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ethyl 3-(4-cyanophenyl)propanoate

ChemBase ID: 797803
Molecular Formular: C12H13NO2
Molecular Mass: 203.23712
Monoisotopic Mass: 203.09462866
SMILES and InChIs

SMILES:
C(=O)(CCc1ccc(cc1)C#N)OCC
Canonical SMILES:
CCOC(=O)CCc1ccc(cc1)C#N
InChI:
InChI=1S/C12H13NO2/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-6H,2,7-8H2,1H3
InChIKey:
HMUZQCWYRBYXOT-UHFFFAOYSA-N

Cite this record

CBID:797803 http://www.chembase.cn/molecule-797803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(4-cyanophenyl)propanoate
IUPAC Traditional name
ethyl 3-(4-cyanophenyl)propanoate
Synonyms
3-(4-Cyano-phenyl)-propionic acid ethyl ester
CAS Number
116460-89-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O9797 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O9797 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.414361  LogD (pH = 7.4) 2.414361 
Log P 2.414361  Molar Refractivity 57.2059 cm3
Polarizability 22.126915 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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