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850253-53-1 molecular structure
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(4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane

ChemBase ID: 140883
Molecular Formular: C46H44O4P2
Molecular Mass: 722.786682
Monoisotopic Mass: 722.27148315
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)P(c1ccc2c(c1c1c(ccc3c1OCO3)P(c1cc(cc(c1)C)C)c1cc(cc(c1)C)C)OCO2)c1cc(cc(c1)C)C)C
Canonical SMILES:
Cc1cc(C)cc(c1)P(c1ccc2c(c1c1c3OCOc3ccc1P(c1cc(C)cc(c1)C)c1cc(C)cc(c1)C)OCO2)c1cc(C)cc(c1)C
InChI:
InChI=1S/C46H44O4P2/c1-27-13-28(2)18-35(17-27)51(36-19-29(3)14-30(4)20-36)41-11-9-39-45(49-25-47-39)43(41)44-42(12-10-40-46(44)50-26-48-40)52(37-21-31(5)15-32(6)22-37)38-23-33(7)16-34(8)24-38/h9-24H,25-26H2,1-8H3
InChIKey:
XJJVPYMFHXMROQ-UHFFFAOYSA-N

Cite this record

CBID:140883 http://www.chembase.cn/molecule-140883.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane
IUPAC Traditional name
(4-{5-[bis(3,5-dimethylphenyl)phosphanyl]-2H-1,3-benzodioxol-4-yl}-2H-1,3-benzodioxol-5-yl)bis(3,5-dimethylphenyl)phosphane
Synonyms
(S)-(-)-5,5′-Bis(diphenylphosphino)-4,4′-bi-1,3-benzodioxole
(S)-DM-SEGPHOS®
(R)-(+)-5,5′-Βis[di(3,5-xylyl)phosphino]-4,4′-bi-1,3-benzodioxole
[(4R)-(4,4′-bi-1,3-benzodioxole)-5,5′-diyl]bis[bis(3,5-dimethylphenyl)phosphine]
(R)-DM-SEGPHOS®
(S)-(-)-5,5′-双二苯基膦-4,4′-二-1,3-苯并二噁茂
(R)-(+)-5,5′-双[二(3,5-二甲苯基)膦]-4,4′-二-1,3-苯并二噁茂
[(4R)-(4,4′-二-1,3-苯并二噁茂)-5,5′-二基]二[双(3,5-二甲基苯基)膦]
CAS Number
850253-53-1
210169-57-6
MDL Number
MFCD09753008
PubChem SID
162235121
PubChem CID
11297101

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11297101 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 12.9572  LogD (pH = 7.4) 12.9572 
Log P 12.9572  Molar Refractivity 214.1874 cm3
Polarizability 84.20119 Å3 Polar Surface Area 36.92 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
256-261 °C expand Show data source
Optical Rotation
[α]20/D +60, c = 0.1 in chloroform expand Show data source
[α]20/D -61°, c = 0.1 in chloroform expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Purity
≥94% expand Show data source
Empirical Formula (Hill Notation)
C46H44O4P2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 692999 external link
Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application

• Catalyst for asymmetric hydrogenation of ketones
Takasago Ligands and Complexes for Asymmetric Reactions
Sigma Aldrich - 692476 external link
Packaging
50, 100 mg in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only. JP Registration No. 3148136
SEGPHOS is a registered trademark of Takasago Intl. Corp.
Application
Takasago Ligands and Complexes for Asymmetric Reactions

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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