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54300-32-2 molecular structure
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1-fluoro-4-[(4-fluorophenyl)(phenyl)phosphoroso]benzene

ChemBase ID: 149171
Molecular Formular: C18H13F2OP
Molecular Mass: 314.2657874
Monoisotopic Mass: 314.06720811
SMILES and InChIs

SMILES:
c1ccc(cc1)P(=O)(c1ccc(cc1)F)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)P(=O)(c1ccc(cc1)F)c1ccccc1
InChI:
InChI=1S/C18H13F2OP/c19-14-6-10-17(11-7-14)22(21,16-4-2-1-3-5-16)18-12-8-15(20)9-13-18/h1-13H
InChIKey:
AAYLOGMTTMROGA-UHFFFAOYSA-N

Cite this record

CBID:149171 http://www.chembase.cn/molecule-149171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-fluoro-4-[(4-fluorophenyl)(phenyl)phosphoroso]benzene
IUPAC Traditional name
1-fluoro-4-[4-fluorophenyl(phenyl)phosphoroso]benzene
Synonyms
Bis(4-fluorophenyl)phenylphosphine oxide
双(4-氟苯基)苯基氧化膦
CAS Number
54300-32-2
EC Number
259-079-7
MDL Number
MFCD00239478
PubChem SID
162243339
24868890
PubChem CID
3532979

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
454141 external link Add to cart Please log in.
Data Source Data ID
PubChem 3532979 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0342  LogD (pH = 7.4) 5.0342 
Log P 5.0342  Molar Refractivity 83.4986 cm3
Polarizability 32.21563 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125-131 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
(FC6H4)2P(O)C6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 454141 external link
Packaging
1, 5 g in glass bottle
Application

• Catalyst for hydroformylation reactions1
• Used for preparation of chlorine-tolerant polymers for desalination2
• Crosslinking agent in preparation of polymer electrolyte membranes for fuel cell applications3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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