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166172-69-6 molecular structure
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bis[3,5-bis(trifluoromethyl)phenyl]phosphane

ChemBase ID: 141583
Molecular Formular: C16H7F12P
Molecular Mass: 458.1813794
Monoisotopic Mass: 458.00937549
SMILES and InChIs

SMILES:
c1c(cc(cc1C(F)(F)F)Pc1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F
Canonical SMILES:
FC(c1cc(Pc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)C(F)(F)F)(F)F
InChI:
InChI=1S/C16H7F12P/c17-13(18,19)7-1-8(14(20,21)22)4-11(3-7)29-12-5-9(15(23,24)25)2-10(6-12)16(26,27)28/h1-6,29H
InChIKey:
OTQIBIWGQUJMOM-UHFFFAOYSA-N

Cite this record

CBID:141583 http://www.chembase.cn/molecule-141583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis[3,5-bis(trifluoromethyl)phenyl]phosphane
IUPAC Traditional name
bis[3,5-bis(trifluoromethyl)phenyl]phosphane
Synonyms
Bis(3,5-di(trifluoromethyl)phenyl)phosphine
双(3,5-二(三氟甲基)苯基)膦
CAS Number
166172-69-6
MDL Number
MFCD01630858
PubChem SID
162235817
PubChem CID
5106510

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
695335 external link Add to cart Please log in.
Data Source Data ID
PubChem 5106510 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.7096  LogD (pH = 7.4) 6.7096 
Log P 6.7096  Molar Refractivity 80.8434 cm3
Polarizability 28.424856 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-73 °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
26-36/37 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
Empirical Formula (Hill Notation)
C16H7F12P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 695335 external link
Packaging
100, 500 mg in glass bottle
Legal Information
Product of Kanata Chemical Technologies, Inc.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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