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703-13-9 molecular structure
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cyclopentyl 2,2,2-trifluoroacetate

ChemBase ID: 98993
Molecular Formular: C7H9F3O2
Molecular Mass: 182.1403696
Monoisotopic Mass: 182.05546419
SMILES and InChIs

SMILES:
FC(C(=O)OC1CCCC1)(F)F
Canonical SMILES:
O=C(C(F)(F)F)OC1CCCC1
InChI:
InChI=1S/C7H9F3O2/c8-7(9,10)6(11)12-5-3-1-2-4-5/h5H,1-4H2
InChIKey:
QCONYJQZFUESJD-UHFFFAOYSA-N

Cite this record

CBID:98993 http://www.chembase.cn/molecule-98993.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclopentyl 2,2,2-trifluoroacetate
IUPAC Traditional name
cyclopentyl 2,2,2-trifluoroacetate
Synonyms
1-[(Trifluoroacetyl)oxy]cyclopentane
Cyclopentyl trifluoroacetate 97+%
CAS Number
703-13-9
PubChem SID
162085295
PubChem CID
522379

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 522379 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4095788  LogD (pH = 7.4) 2.4095788 
Log P 2.4095788  Molar Refractivity 34.8362 cm3
Polarizability 13.296295 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Flammable expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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