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1259-35-4 molecular structure
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tris(pentafluorophenyl)phosphane

ChemBase ID: 99854
Molecular Formular: C18F15P
Molecular Mass: 532.142409
Monoisotopic Mass: 531.94980993
SMILES and InChIs

SMILES:
P(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
Canonical SMILES:
Fc1c(P(c2c(F)c(F)c(c(c2F)F)F)c2c(F)c(F)c(c(c2F)F)F)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C18F15P/c19-1-4(22)10(28)16(11(29)5(1)23)34(17-12(30)6(24)2(20)7(25)13(17)31)18-14(32)8(26)3(21)9(27)15(18)33
InChIKey:
FQLSDFNKTNBQLC-UHFFFAOYSA-N

Cite this record

CBID:99854 http://www.chembase.cn/molecule-99854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris(pentafluorophenyl)phosphane
IUPAC Traditional name
tris(pentafluorophenyl)phosphane
Synonyms
Tris(pentafluorophenyl)phosphine 97%
Tris(perfluorophenyl)phosphine
Tris(pentafluorophenyl)phosphine
三(五氟苯基)膦
CAS Number
1259-35-4
EC Number
215-021-2
MDL Number
MFCD00079654
Beilstein Number
773243
PubChem SID
162086101
24857475
PubChem CID
102076

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.1991  LogD (pH = 7.4) 7.1991 
Log P 7.1991  Molar Refractivity 84.8689 cm3
Polarizability 30.1972 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
108-110 °C(lit.) expand Show data source
108-110°C expand Show data source
115-119°C expand Show data source
116-118 °C expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
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
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97.0% (HPLC) expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Linear Formula
(C6F5)3P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 290572 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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  • • Standard for mass spectrometry.
  • • In a study of Pd-catalyzed coupling reactions in supercritical CO2, this ligand was among the best tried for the Heck reaction, giving much superior results to e.g. triphenyl- or tri(o-tolyl)phosphine: Chem. Commun., 1397 (1998). See also Tris[3,5-bis(trifluoromethyl)phenyl]phosphine, L06941.
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PATENTS

PATENTS

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INTERNET

INTERNET

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