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1513-60-6 molecular structure
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ethyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate

ChemBase ID: 6555
Molecular Formular: C7H6F6O2
Molecular Mass: 236.1117592
Monoisotopic Mass: 236.02719875
SMILES and InChIs

SMILES:
C(=O)(C=C(C(F)(F)F)C(F)(F)F)OCC
Canonical SMILES:
CCOC(=O)C=C(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C7H6F6O2/c1-2-15-5(14)3-4(6(8,9)10)7(11,12)13/h3H,2H2,1H3
InChIKey:
CULZFNOUPBWSIZ-UHFFFAOYSA-N

Cite this record

CBID:6555 http://www.chembase.cn/molecule-6555.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
IUPAC Traditional name
ethyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
Synonyms
Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)crotonate
Ethyl 4,4,4-trifluoro-3-(trifluoromethyl)crotonate 95%
CAS Number
1513-60-6
MDL Number
MFCD00041517
PubChem SID
160969862
PubChem CID
137047

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 137047 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.797737  H Acceptors
H Donor LogD (pH = 5.5) 2.6278331 
LogD (pH = 7.4) 2.6278331  Log P 2.6278331 
Molar Refractivity 38.6296 cm3 Polarizability 13.768608 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
127-128°C expand Show data source
128°C expand Show data source
Flash Point
46°C expand Show data source
Density
1.3525 expand Show data source
Refractive Index
1.341 expand Show data source
1.3414 expand Show data source
Storage Warning
FLAMMABLE expand Show data source
Flammable expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
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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