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76962-34-0 molecular structure
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4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl prop-2-enoate

ChemBase ID: 9342
Molecular Formular: C14H9F17O3
Molecular Mass: 548.1923144
Monoisotopic Mass: 548.02802389
SMILES and InChIs

SMILES:
C(C(C(C(C(C(C(C(CC(COC(=O)C=C)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
Canonical SMILES:
C=CC(=O)OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
InChI:
InChI=1S/C14H9F17O3/c1-2-6(33)34-4-5(32)3-7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h2,5,32H,1,3-4H2
InChIKey:
DAEIFBGPFDVHNR-UHFFFAOYSA-N

Cite this record

CBID:9342 http://www.chembase.cn/molecule-9342.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl prop-2-enoate
IUPAC Traditional name
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl prop-2-enoate
Synonyms
3-(Perfluorooctyl)-2-hydroxypropyl acrylate 97%
3-(Perfluorooctyl)-2-hydroxypropyl acrylate
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-hydroxyundecyl acrylate
3-全氟辛基2-丙烯酸羟丙酯
CAS Number
76962-34-0
MDL Number
MFCD00236107
PubChem SID
160972649
24871013
PubChem CID
2776307

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776307 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 70.6009 cm3 Polarizability 27.317795 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false  Acid pKa 14.232143 
H Acceptors H Donor
LogD (pH = 5.5) 6.411738  LogD (pH = 7.4) 6.411738 
Log P 6.411738 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37-41 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235 °F expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
TSCA Listed
false expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
96% expand Show data source
97% expand Show data source
Contains
0.01% 4-tert-butylcatechol as inhibitor expand Show data source
Linear Formula
H2C=CHCO2CH2CH(OH)CH2(CF2)7CF3 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - PC6169 external link
Isomeric mixture

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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