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85686-00-6 molecular structure
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[4-(diphenylphosphoroso)butyl]diphenylphosphane

ChemBase ID: 151701
Molecular Formular: C28H28OP2
Molecular Mass: 442.468842
Monoisotopic Mass: 442.16153878
SMILES and InChIs

SMILES:
c1ccc(cc1)P(CCCCP(=O)(c1ccccc1)c1ccccc1)c1ccccc1
Canonical SMILES:
O=P(c1ccccc1)(c1ccccc1)CCCCP(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C28H28OP2/c29-31(27-19-9-3-10-20-27,28-21-11-4-12-22-28)24-14-13-23-30(25-15-5-1-6-16-25)26-17-7-2-8-18-26/h1-12,15-22H,13-14,23-24H2
InChIKey:
OGJJWCHXAGSHLL-UHFFFAOYSA-N

Cite this record

CBID:151701 http://www.chembase.cn/molecule-151701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(diphenylphosphoroso)butyl]diphenylphosphane
IUPAC Traditional name
[4-(diphenylphosphoroso)butyl]diphenylphosphane
Synonyms
[4-(Diphenyl phosphino)butyl]diphenyl phosphine oxide
1,4-Bis(diphenylphosphino)butane monooxide
[4-(二苯基膦)丁基]二苯基氧化膦
1,4-双(二苯基膦)丁烷一氧化物
CAS Number
85686-00-6
MDL Number
MFCD03412076
PubChem SID
162245851
24880344
PubChem CID
4392290

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
567108 external link Add to cart Please log in.
Data Source Data ID
PubChem 4392290 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.1094  LogD (pH = 7.4) 7.1094 
Log P 7.1094  Molar Refractivity 132.6317 cm3
Polarizability 52.70317 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
183-188 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
(C6H5)2POCH2CH2CH2CH2P(C6H5)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 567108 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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