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149550-21-0 molecular structure
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ethyl 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoate

ChemBase ID: 100337
Molecular Formular: C13H10F3NO2
Molecular Mass: 269.2192096
Monoisotopic Mass: 269.06636323
SMILES and InChIs

SMILES:
O=C(/C(=C\c1ccc(cc1)C(F)(F)F)/C#N)OCC
Canonical SMILES:
CCOC(=O)/C(=C\c1ccc(cc1)C(F)(F)F)/C#N
InChI:
InChI=1S/C13H10F3NO2/c1-2-19-12(18)10(8-17)7-9-3-5-11(6-4-9)13(14,15)16/h3-7H,2H2,1H3
InChIKey:
LTVGCUOWZGIJQG-UHFFFAOYSA-N

Cite this record

CBID:100337 http://www.chembase.cn/molecule-100337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
IUPAC Traditional name
ethyl 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
Synonyms
Ethyl 2-cyano-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
Ethyl 2-cyano-3-[4-(trifluoromethyl)phenyl]acrylate
CAS Number
149550-21-0
MDL Number
MFCD00176452
PubChem SID
162086456
PubChem CID
6380551

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 6380551 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5618286  LogD (pH = 7.4) 3.5618286 
Log P 3.5618286  Molar Refractivity 63.6049 cm3
Polarizability 22.989801 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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