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356055-76-0 molecular structure
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[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methanol

ChemBase ID: 142208
Molecular Formular: C15H11F13O
Molecular Mass: 454.2264816
Monoisotopic Mass: 454.06023183
SMILES and InChIs

SMILES:
c1cc(ccc1CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CO
Canonical SMILES:
OCc1ccc(cc1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C15H11F13O/c16-10(17,6-5-8-1-3-9(7-29)4-2-8)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h1-4,29H,5-7H2
InChIKey:
ZLZILVFJEAYPNQ-UHFFFAOYSA-N

Cite this record

CBID:142208 http://www.chembase.cn/molecule-142208.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methanol
IUPAC Traditional name
[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]methanol
Synonyms
4-(1H,1H,2H,2H-Perfluorooctyl)benzyl alcohol
4-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)benzyl alcohol
4-(1H,1H,2H,2H-全氟辛基)苄醇
4-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)苄醇
CAS Number
356055-76-0
MDL Number
MFCD03788329
PubChem SID
162236438
24850162
PubChem CID
16211365

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
16638 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211365 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.050114  H Acceptors
H Donor LogD (pH = 5.5) 6.0914865 
LogD (pH = 7.4) 6.0914865  Log P 6.0914865 
Molar Refractivity 71.654 cm3 Polarizability 26.255259 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
36/37/38-52/53 expand Show data source
Safety Statements
26-61 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
≥97.0% expand Show data source
Empirical Formula (Hill Notation)
C15H11F13O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 16638 external link
Packaging
1, 5 g in poly bottle
Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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