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213343-65-8 molecular structure
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λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]ethyl}-2,5-dimethylphospholane cycloocta-1,5-diene tetrafluoroboranuide

ChemBase ID: 140537
Molecular Formular: C22H40BF4P2Rh
Molecular Mass: 556.2106348
Monoisotopic Mass: 556.16894682
SMILES and InChIs

SMILES:
[B-](F)(F)(F)F.C[C@@H]1P([C@H](CC1)C)CCP1[C@H](CC[C@@H]1C)C.C1C=CCCC=CC1.[Rh+]
Canonical SMILES:
C1CC=CCCC=C1.F[B-](F)(F)F.C[C@H]1CC[C@@H](P1CCP1[C@@H](C)CC[C@@H]1C)C.[Rh+]
InChI:
InChI=1S/C14H28P2.C8H12.BF4.Rh/c1-11-5-6-12(2)15(11)9-10-16-13(3)7-8-14(16)4;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h11-14H,5-10H2,1-4H3;1-2,7-8H,3-6H2;;/q;;-1;+1/t11-,12-,13-,14-;;;/m0.../s1
InChIKey:
CVUPEPGZCZHSOF-FZUZUFHQSA-N

Cite this record

CBID:140537 http://www.chembase.cn/molecule-140537.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]ethyl}-2,5-dimethylphospholane cycloocta-1,5-diene tetrafluoroboranuide
IUPAC Traditional name
λ1-rhodium(1+) ion (2S,5S)-1-{2-[(2S,5S)-2,5-dimethylphospholan-1-yl]ethyl}-2,5-dimethylphospholane 1,5-cyclooctadiene tetrafluoroborate
Synonyms
1,2-Bis[(2S,5S)-2,5-dimethylphospholano]ethane(cyclooctadiene)rhodium(I) tetrafluoroborate
1,2-双[(2S,5S)-2,5-二甲基磷]乙烷(环辛二烯)四氟硼酸铑(I)
CAS Number
213343-65-8
PubChem SID
162234781
24885287
PubChem CID
12964417

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
675547 external link Add to cart Please log in.
Data Source Data ID
PubChem 12964417 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 30.505253 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
LogD (pH = 5.5) 1.2993337  LogD (pH = 7.4) 1.9907631 
Log P 2.8812  Molar Refractivity 84.903 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152.2-156.3 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Empirical Formula (Hill Notation)
C22H40BF4P2Rh expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 675547 external link
Packaging
100, 500 mg in glass bottle
Legal Information
Sold in collaboration with Kanata Chemical Technologies Inc. for research purposes only. These compounds were made and sold under license from E.I. du Pont de Nemours and Company, which license does not include the right to use the compounds in producing products for sale in the pharmaceutical field.
Application
DuPhos and BPE Ligands: Highly Efficient Privileged LigandsCatalyst for:
• Asymmetric hydrogenation1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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