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721-63-1 molecular structure
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ethyl 2-[4-(trifluoromethyl)phenyl]acetate

ChemBase ID: 96980
Molecular Formular: C11H11F3O2
Molecular Mass: 232.1990496
Monoisotopic Mass: 232.07111425
SMILES and InChIs

SMILES:
O=C(Cc1ccc(cc1)C(F)(F)F)OCC
Canonical SMILES:
CCOC(=O)Cc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C11H11F3O2/c1-2-16-10(15)7-8-3-5-9(6-4-8)11(12,13)14/h3-6H,2,7H2,1H3
InChIKey:
BDVKGYOFECBKDX-UHFFFAOYSA-N

Cite this record

CBID:96980 http://www.chembase.cn/molecule-96980.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[4-(trifluoromethyl)phenyl]acetate
IUPAC Traditional name
ethyl 2-[4-(trifluoromethyl)phenyl]acetate
Synonyms
Ethyl 4-(trifluoromethyl)phenylacetate
Ethyl 2-(4-(trifluoromethyl)phenyl)acetate
CAS Number
721-63-1
MDL Number
MFCD07779351
PubChem SID
162083614
PubChem CID
14134124

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14134124 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9915445  LogD (pH = 7.4) 2.9915445 
Log P 2.9915445  Molar Refractivity 52.857 cm3
Polarizability 19.636608 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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