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21851-89-8 molecular structure
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({[(diphenylphosphanyl)methyl](phenyl)phosphoryl}methyl)diphenylphosphane

ChemBase ID: 297336
Molecular Formular: C32H29OP3
Molecular Mass: 522.493343
Monoisotopic Mass: 522.14312544
SMILES and InChIs

SMILES:
c1(ccccc1)P(c1ccccc1)CP(=O)(c1ccccc1)CP(c1ccccc1)c1ccccc1
Canonical SMILES:
O=P(c1ccccc1)(CP(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C32H29OP3/c33-36(32-24-14-5-15-25-32,26-34(28-16-6-1-7-17-28)29-18-8-2-9-19-29)27-35(30-20-10-3-11-21-30)31-22-12-4-13-23-31/h1-25H,26-27H2
InChIKey:
NENOPSPISCHXLK-UHFFFAOYSA-N

Cite this record

CBID:297336 http://www.chembase.cn/molecule-297336.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
({[(diphenylphosphanyl)methyl](phenyl)phosphoryl}methyl)diphenylphosphane
IUPAC Traditional name
{[(diphenylphosphanyl)methyl(phenyl)phosphoryl]methyl}diphenylphosphane
Synonyms
1,1,3,5,5-Pentaphenyl-1,3,5-triphosphapentane trioxide
Bis(diphenylphosphinomethyl)phenylphosphine oxide
CAS Number
21851-89-8
MDL Number
MFCD00482218
PubChem SID
180682867
PubChem CID
21983146

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 21983146 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.643679  H Acceptors
H Donor LogD (pH = 5.5) 8.8346 
LogD (pH = 7.4) 8.8346  Log P 8.8346 
Molar Refractivity 153.367 cm3 Polarizability 61.166046 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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