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144632-97-3 molecular structure
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ethyl 2-[3,5-bis(trifluoromethyl)phenyl]acetate

ChemBase ID: 16319
Molecular Formular: C12H10F6O2
Molecular Mass: 300.1970192
Monoisotopic Mass: 300.05849888
SMILES and InChIs

SMILES:
C(=O)(OCC)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
Canonical SMILES:
CCOC(=O)Cc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C12H10F6O2/c1-2-20-10(19)5-7-3-8(11(13,14)15)6-9(4-7)12(16,17)18/h3-4,6H,2,5H2,1H3
InChIKey:
ICTVPOAERFKXSS-UHFFFAOYSA-N

Cite this record

CBID:16319 http://www.chembase.cn/molecule-16319.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]acetate
IUPAC Traditional name
ethyl 2-[3,5-bis(trifluoromethyl)phenyl]acetate
Synonyms
3,5-Bis(trifluoromethyl)phenylacetic acid ethyl ester
Ethyl 3,5-bis(trifluoromethyl)phenylacetate
Ethyl 3,5-Bis(trifluoromethyl)phenyl acetate 97%
Ethyl [3,5-bis(trifluoromethyl)phenyl acetate]
3,5-二(三氟甲基)苯乙酸乙酯
CAS Number
144632-97-3
MDL Number
MFCD08689894
PubChem SID
160979626
PubChem CID
42552891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 42552891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.869393  LogD (pH = 7.4) 3.869393 
Log P 3.869393  Molar Refractivity 58.8307 cm3
Polarizability 21.214787 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4170 expand Show data source
Storage Warning
Flammable expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P332+P313 expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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