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42152-46-5 molecular structure
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bis(λ1-copper(1+) ion) benzene ditrifluoromethanesulfonate

ChemBase ID: 145940
Molecular Formular: C8H6Cu2F6O6S2
Molecular Mass: 503.3420592
Monoisotopic Mass: 501.81019423
SMILES and InChIs

SMILES:
c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Cu+].[Cu+]
Canonical SMILES:
c1ccccc1.FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F.[Cu+].[Cu+]
InChI:
InChI=1S/C6H6.2CHF3O3S.2Cu/c1-2-4-6-5-3-1;2*2-1(3,4)8(5,6)7;;/h1-6H;2*(H,5,6,7);;/q;;;2*+1/p-2
InChIKey:
GNXZWVVAAMVOJY-UHFFFAOYSA-L

Cite this record

CBID:145940 http://www.chembase.cn/molecule-145940.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
bis(λ1-copper(1+) ion) benzene ditrifluoromethanesulfonate
IUPAC Traditional name
bis(λ1-copper(1+) ion) benzene ditriflate
Synonyms
Copper(I) triflate benzene complex
Cuprous trifluoromethanesulfonate benzene complex
Trifluoromethanesulfonic acid copper(I) salt benzene complex
Copper(I) trifluoromethanesulfonate benzene complex
三氟甲烷磺酸铜盐苯络合物
三氟甲烷磺酸铜苯络合物
三氟甲磺酸铜苯络合物
三氟甲烷磺酸铜与苯的络合物
CAS Number
42152-46-5
EC Number
255-686-6
MDL Number
MFCD00043300
PubChem SID
24865435
162240140
PubChem CID
2734754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
407240 external link Add to cart Please log in.
Data Source Data ID
PubChem 2734754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa -3.4301212  H Acceptors
H Donor LogD (pH = 5.5) -1.2283616 
LogD (pH = 7.4) -1.2283617  Log P 1.1480371 
Molar Refractivity 15.8602 cm3 Polarizability 7.460577 Å3
Polar Surface Area 57.2 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
160 °C (dec.)(lit.) expand Show data source
Flash Point
44.6 °F expand Show data source
7 °C expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
3175 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-36/37/38 expand Show data source
Safety Statements
16-26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3175 4.1/PG 2 expand Show data source
Purity
90% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
(CF3SO3Cu)2 · C6H6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 407240 external link
Application
In combination with amino acid-based chiral phosphine ligands, catalyzes asymmetric conjugate additions of alkylzincs to acyclic α,β-unsaturated ketones, affording β-alkylcarbonyls in high yield and with excellent enantioselectivity.1 Catalyzes allylic oxidation of cyclic alkenes enantioselectively.2
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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