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74256-14-7 molecular structure
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3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl 2-methylprop-2-enoate

ChemBase ID: 98785
Molecular Formular: C17H9F23O2
Molecular Mass: 682.2154336
Monoisotopic Mass: 682.02352859
SMILES and InChIs

SMILES:
O(CCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(=O)C(=C)C
Canonical SMILES:
CC(=C)C(=O)OCCC(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C17H9F23O2/c1-5(2)6(41)42-4-3-7(18,19)9(21,22)11(25,26)13(29,30)15(33,34)14(31,32)12(27,28)10(23,24)8(20,16(35,36)37)17(38,39)40/h1,3-4H2,2H3
InChIKey:
PVMWMBHAEVDBQR-UHFFFAOYSA-N

Cite this record

CBID:98785 http://www.chembase.cn/molecule-98785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl 2-methylprop-2-enoate
IUPAC Traditional name
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl 2-methylprop-2-enoate
Synonyms
2-(Perfluoro-9-methyldecyl)ethyl methacrylate 97%
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-Eicosafluoro-11-(trifluoromethyl)dodecyl methacrylate
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-二十氟-11-(三氟甲基)十二烷基甲基丙烯酸酯
CAS Number
74256-14-7
EC Number
277-789-5
MDL Number
MFCD00236102
PubChem SID
24870987
162085150
PubChem CID
2776206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 9.277888  LogD (pH = 7.4) 9.277888 
Log P 9.277888  Molar Refractivity 83.2736 cm3
Polarizability 32.222214 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 15  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
28-32 °C(lit.) expand Show data source
Boiling Point
110-111 °C/2 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Storage Warning
Flammable/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
96% expand Show data source
Contains
100 ppm 4-tert-butylcatechol as inhibitor expand Show data source
Linear Formula
H2C=C(CH3)CO2CH2CH2(CF2)8CF(CF3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 474312 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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