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83766-52-3 molecular structure
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4-(heptadecafluorooctyl)aniline

ChemBase ID: 152414
Molecular Formular: C14H6F17N
Molecular Mass: 511.1769944
Monoisotopic Mass: 511.02287894
SMILES and InChIs

SMILES:
c1cc(ccc1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N
Canonical SMILES:
Nc1ccc(cc1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI:
InChI=1S/C14H6F17N/c15-7(16,5-1-3-6(32)4-2-5)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)31/h1-4H,32H2
InChIKey:
ZQTZVMUNYIDMJV-UHFFFAOYSA-N

Cite this record

CBID:152414 http://www.chembase.cn/molecule-152414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(heptadecafluorooctyl)aniline
IUPAC Traditional name
4-(heptadecafluorooctyl)aniline
Synonyms
4-(Perfluorooctyl)aniline
4-(Heptadecafluorooctyl)aniline
4-全氟辛基苯胺
4-(十七氟辛基)苯胺
CAS Number
83766-52-3
PubChem SID
162246559
24857236
PubChem CID
3457302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
28623 external link Add to cart Please log in.
Data Source Data ID
PubChem 3457302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.922854  LogD (pH = 7.4) 6.926619 
Log P 6.926667  Molar Refractivity 69.4081 cm3
Polarizability 25.421734 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
42-47 °C 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 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
≥95.0% (GC) expand Show data source
Empirical Formula (Hill Notation)
C14H6F17N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 28623 external link
Other Notes
Building block for introducing a 4-perfluoroalkylaryl moiety1,2,3
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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