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31083-14-4 molecular structure
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ethyl 4-(trifluoromethyl)benzoate

ChemBase ID: 9825
Molecular Formular: C10H9F3O2
Molecular Mass: 218.1724696
Monoisotopic Mass: 218.05546419
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)OCC)C(F)(F)F
Canonical SMILES:
CCOC(=O)c1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C10H9F3O2/c1-2-15-9(14)7-3-5-8(6-4-7)10(11,12)13/h3-6H,2H2,1H3
InChIKey:
ZQDADDSPMCHZPX-UHFFFAOYSA-N

Cite this record

CBID:9825 http://www.chembase.cn/molecule-9825.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(trifluoromethyl)benzoate
IUPAC Traditional name
ethyl 4-(trifluoromethyl)benzoate
Synonyms
Ethyl 4-(trifluoromethyl)benzoate
4-(Trifluoromethyl)benzoic acid ethyl ester
Ethyl 4-(trifluoromethyl)benzoate
Ethyl 4-(trifluoromethyl)benzoate 97%
4-(三氟甲基)苯甲酸乙酯
CAS Number
31083-14-4
583-02-8
EC Number
000-000-0
MDL Number
MFCD00013563
Beilstein Number
1968247
PubChem SID
160973132
PubChem CID
521827

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 521827 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.2113793  LogD (pH = 7.4) 3.2113793 
Log P 3.2113793  Molar Refractivity 48.8056 cm3
Polarizability 17.815794 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)
Boiling Point
78-80°C/5mm expand Show data source
81°C/5mm expand Show data source
Refractive Index
1.447 expand Show data source
1.4470 expand Show data source
Storage Warning
Flammable expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Purity
97% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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