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142623-70-9 molecular structure
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4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]phenol

ChemBase ID: 142318
Molecular Formular: C16H9F17OS
Molecular Mass: 572.2799144
Monoisotopic Mass: 572.01026565
SMILES and InChIs

SMILES:
c1cc(ccc1O)SCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Canonical SMILES:
FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCSc1ccc(cc1)O)F
InChI:
InChI=1S/C16H9F17OS/c17-9(18,5-6-35-8-3-1-7(34)2-4-8)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4,34H,5-6H2
InChIKey:
HNEIKMUHLLYTLP-UHFFFAOYSA-N

Cite this record

CBID:142318 http://www.chembase.cn/molecule-142318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]phenol
IUPAC Traditional name
4-[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)sulfanyl]phenol
Synonyms
FluoMar™
4-(1H,1H,2H,2H-Perfluordecylthio)-phenol
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecylthio)phenol
4-(1H,1H,2H,2H-全氟癸基硫代)-苯酚
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-十七氟癸基硫代)苯酚
CAS Number
142623-70-9
MDL Number
MFCD04973832
PubChem SID
162236548
24865556
PubChem CID
11398975

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
40829 external link Add to cart Please log in.
Data Source Data ID
PubChem 11398975 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.402213  H Acceptors
H Donor LogD (pH = 5.5) 8.323964 
LogD (pH = 7.4) 8.319744  Log P 8.3240185 
Molar Refractivity 83.4249 cm3 Polarizability 31.209377 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-95 °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 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97% expand Show data source
Empirical Formula (Hill Notation)
C16H9F17OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 40829 external link
Packaging
1, 5 g in poly bottle
Legal Information
Product of Fluorous Technologies, Inc.
FluoMar is a trademark of Fluorous Technologies, Inc.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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