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1480-82-6 molecular structure
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methyl 3,4-dichloro-2,2,3,4,4-pentafluorobutanoate

ChemBase ID: 99272
Molecular Formular: C5H3Cl2F5O2
Molecular Mass: 260.974136
Monoisotopic Mass: 259.9430258
SMILES and InChIs

SMILES:
O(C)C(=O)C(C(Cl)(F)C(Cl)(F)F)(F)F
Canonical SMILES:
COC(=O)C(C(C(Cl)(F)F)(Cl)F)(F)F
InChI:
InChI=1S/C5H3Cl2F5O2/c1-14-2(13)3(8,9)4(6,10)5(7,11)12/h1H3
InChIKey:
YJBDVEJCLUQCKO-UHFFFAOYSA-N

Cite this record

CBID:99272 http://www.chembase.cn/molecule-99272.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,4-dichloro-2,2,3,4,4-pentafluorobutanoate
IUPAC Traditional name
methyl 3,4-dichloro-2,2,3,4,4-pentafluorobutanoate
Synonyms
Methyl 3,4-dichloropentafluorobutanoate
Methyl 3,4-dichloroperfluorobutanoate 97+%
CAS Number
1480-82-6
PubChem SID
162085554
PubChem CID
13609033

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 13609033 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0962763  LogD (pH = 7.4) 3.0962763 
Log P 3.0962763  Molar Refractivity 37.5123 cm3
Polarizability 14.55607 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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