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1040683-08-6 molecular structure
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ethyl 1-(trifluoromethyl)cyclobutane-1-carboxylate

ChemBase ID: 29751
Molecular Formular: C8H11F3O2
Molecular Mass: 196.1669496
Monoisotopic Mass: 196.07111425
SMILES and InChIs

SMILES:
C1(CCC1)(C(=O)OCC)C(F)(F)F
Canonical SMILES:
CCOC(=O)C1(CCC1)C(F)(F)F
InChI:
InChI=1S/C8H11F3O2/c1-2-13-6(12)7(4-3-5-7)8(9,10)11/h2-5H2,1H3
InChIKey:
AYUISFJYNKIHDD-UHFFFAOYSA-N

Cite this record

CBID:29751 http://www.chembase.cn/molecule-29751.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-(trifluoromethyl)cyclobutane-1-carboxylate
IUPAC Traditional name
ethyl 1-(trifluoromethyl)cyclobutane-1-carboxylate
Synonyms
1-(Trifluoromethyl)cyclobutanecarboxylic acid ethyl ester
1-(Trifluoromethyl)cyclobutanecarboxylic acid ethyl ester
Ethyl 1-(trifluoromethyl)cyclobutanecarboxylate
1-(三氟甲基)环丁烷羧酸乙酯
CAS Number
1040683-08-6
MDL Number
MFCD10699116
PubChem SID
160993058
PubChem CID
28309116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 28309116 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4241626  LogD (pH = 7.4) 2.4241626 
Log P 2.4241626  Molar Refractivity 39.5951 cm3
Polarizability 15.060928 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
61-63°C/20mm expand Show data source
62°C/20 mmHg 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
36/37/38 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-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Purity
95% expand Show data source
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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