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13642-97-2 molecular structure
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pentafluorophenyl 2-methylprop-2-enoate

ChemBase ID: 12060
Molecular Formular: C10H5F5O2
Molecular Mass: 252.137516
Monoisotopic Mass: 252.0209705
SMILES and InChIs

SMILES:
O=C(C(=C)C)Oc1c(c(c(c(c1F)F)F)F)F
Canonical SMILES:
O=C(C(=C)C)Oc1c(F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C10H5F5O2/c1-3(2)10(16)17-9-7(14)5(12)4(11)6(13)8(9)15/h1H2,2H3
InChIKey:
NIJWSVFNELSKMF-UHFFFAOYSA-N

Cite this record

CBID:12060 http://www.chembase.cn/molecule-12060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pentafluorophenyl 2-methylprop-2-enoate
IUPAC Traditional name
pentafluorophenyl 2-methylprop-2-enoate
Synonyms
Pentafluorophenyl methacrylate
CAS Number
13642-97-2
MDL Number
MFCD00042332
PubChem SID
160975367
PubChem CID
193480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 193480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6791933  LogD (pH = 7.4) 3.6791933 
Log P 3.6791933  Molar Refractivity 47.2772 cm3
Polarizability 17.315613 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Flammable/Keep Cold 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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