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13140-34-6 molecular structure
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methyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate

ChemBase ID: 6437
Molecular Formular: C7H3F11O3
Molecular Mass: 344.0793552
Monoisotopic Mass: 343.99065438
SMILES and InChIs

SMILES:
O=C(C(OC(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)F)OC
Canonical SMILES:
COC(=O)C(C(F)(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F
InChI:
InChI=1S/C7H3F11O3/c1-20-2(19)3(8,5(11,12)13)21-7(17,18)4(9,10)6(14,15)16/h1H3
InChIKey:
DSKGYKJXZRFRDP-UHFFFAOYSA-N

Cite this record

CBID:6437 http://www.chembase.cn/molecule-6437.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
IUPAC Traditional name
methyl 2,3,3,3-tetrafluoro-2-(heptafluoropropoxy)propanoate
Synonyms
Methyl perfluoro(2-methyl-3-oxahexanoate) 97%
Perfluoro(2-methyl-3-oxahexanoic acid) methyl ester
Methyl 2,3,3,3-tetrafluoro-2-(perfluoropropoxy)propanoate
CAS Number
13140-34-6
MDL Number
MFCD00042358
PubChem SID
160969744
PubChem CID
139392

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.142193  LogD (pH = 7.4) 4.142193 
Log P 4.142193  Molar Refractivity 39.9063 cm3
Polarizability 15.462409 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
115-117°C expand Show data source
Flash Point
none°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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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