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65012-74-0 molecular structure
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λ1-rhodium(1+) ion [(2S,3S)-3-(diphenylphosphanyl)butan-2-yl]diphenylphosphane bicyclo[2.2.1]hepta-2,5-diene perchlorate

ChemBase ID: 151059
Molecular Formular: C35H36ClO4P2Rh
Molecular Mass: 720.963962
Monoisotopic Mass: 720.08323957
SMILES and InChIs

SMILES:
C[C@@H]([C@H](C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.C1C2C=CC1C=C2.[O-][Cl](=O)(=O)=O.[Rh+]
Canonical SMILES:
C1=CC2CC1C=C2.[O-][Cl](=O)(=O)=O.C[C@H](P(c1ccccc1)c1ccccc1)[C@@H](P(c1ccccc1)c1ccccc1)C.[Rh+]
InChI:
InChI=1S/C28H28P2.C7H8.ClHO4.Rh/c1-23(29(25-15-7-3-8-16-25)26-17-9-4-10-18-26)24(2)30(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-2-7-4-3-6(1)5-7;2-1(3,4)5;/h3-24H,1-2H3;1-4,6-7H,5H2;(H,2,3,4,5);/q;;;+1/p-1/t23-,24-;;;/m0.../s1
InChIKey:
WGNSDFDYTHJVJG-HFYJLKHYSA-M

Cite this record

CBID:151059 http://www.chembase.cn/molecule-151059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
λ1-rhodium(1+) ion [(2S,3S)-3-(diphenylphosphanyl)butan-2-yl]diphenylphosphane bicyclo[2.2.1]hepta-2,5-diene perchlorate
IUPAC Traditional name
λ1-rhodium(1+) ion chiraphos norbornadiene perchlorate
Synonyms
(Bicyclo[2.2.1]hepta-2,5-diene)[(2S,3S)-bis(diphenylphosphino)butane]rhodium(I) perchlorate
(双环[2.2.1]庚-2,5-二烯)[(2S,3S)-二(二苯基膦基)丁烷]高氯酸铑(I)
CAS Number
65012-74-0
MDL Number
MFCD00078983
PubChem SID
162245218
24860271
PubChem CID
16212127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
334952 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.5686  LogD (pH = 7.4) 7.5686 
Log P 7.5686  Molar Refractivity 130.6148 cm3
Polarizability 52.05793 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
210 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Oxidising Oxidising (O) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1479 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
5.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
8-36/37/38 expand Show data source
Safety Statements
17-26-36 expand Show data source
GHS Pictograms
GHS03 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H272-H315-H319-H335 expand Show data source
GHS Precautionary statements
P220-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 1479 5.1/PG 2 expand Show data source
Empirical Formula (Hill Notation)
C35H32ClO4P2Rh expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 334952 external link
Packaging
25, 100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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