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84567-13-5 molecular structure
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methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate

ChemBase ID: 95393
Molecular Formular: C8H4F12O2
Molecular Mass: 360.0969984
Monoisotopic Mass: 360.00196801
SMILES and InChIs

SMILES:
O(C(=O)C(C(F)(C(C(F)(F)C(F)(C(F)F)F)(F)F)F)(F)F)C
Canonical SMILES:
COC(=O)C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C8H4F12O2/c1-22-3(21)5(13,14)7(17,18)8(19,20)6(15,16)4(11,12)2(9)10/h2H,1H3
InChIKey:
OJPGHRSOBKDLSK-UHFFFAOYSA-N

Cite this record

CBID:95393 http://www.chembase.cn/molecule-95393.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
IUPAC Traditional name
methyl 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
Synonyms
7H-Perfluoroheptanoic acid methyl ester
Methyl 7H-perfluoroheptanoate 97%
CAS Number
84567-13-5
MDL Number
MFCD00155771
PubChem SID
162082042
PubChem CID
2775471

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 2775471 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.786774  H Acceptors
H Donor LogD (pH = 5.5) 4.06933 
LogD (pH = 7.4) 4.06933  Log P 4.06933 
Molar Refractivity 40.8733 cm3 Polarizability 16.370434 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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