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852445-83-1 molecular structure
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{1,3-bis[2,6-bis(propan-2-yl)phenyl]-2,3-dihydro-1H-imidazol-2-ylidene}(chloro)gold

ChemBase ID: 140936
Molecular Formular: C27H36AuClN2
Molecular Mass: 621.00769
Monoisotopic Mass: 620.22326984
SMILES and InChIs

SMILES:
CC(C)c1cccc(c1n1ccn(/c/1=[Au]\Cl)c1c(cccc1C(C)C)C(C)C)C(C)C
Canonical SMILES:
CC(c1cccc(c1n1ccn(/c/1=[Au]\Cl)c1c(cccc1C(C)C)C(C)C)C(C)C)C
InChI:
InChI=1S/C27H36N2.Au.ClH/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;;/h9-16,18-21H,1-8H3;;1H/q;+1;/p-1
InChIKey:
CNJQLSINQGKZAW-UHFFFAOYSA-M

Cite this record

CBID:140936 http://www.chembase.cn/molecule-140936.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{1,3-bis[2,6-bis(propan-2-yl)phenyl]-2,3-dihydro-1H-imidazol-2-ylidene}(chloro)gold
IUPAC Traditional name
[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](chloro)gold
Synonyms
1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene gold(I)chloride
1,3-Bis(2,6-diisopropylphenyl-imidazol-2-ylidene)gold(I) chloride
Chloro[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]gold(I)
1,3-双(2,6-二-异丙基苯基)咪唑-2-亚基金(I)氯化物
1,3-双(2,6-二异丙基苯基咪唑-2-亚基)金(I)酰氯
CAS Number
852445-83-1
MDL Number
MFCD09839143
PubChem SID
162235173
PubChem CID
53338759

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
696277 external link Add to cart Please log in.
Data Source Data ID
PubChem 53338759 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 10.736726  LogD (pH = 7.4) 10.736799 
Log P 10.7368  Molar Refractivity 133.3876 cm3
Polarizability 56.823563 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
298 °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
26-36/37 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
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C27H36AuClN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 696277 external link
Application
Gold Catalysts - 21st Century ′Gold Rush′
• Catalyst use in the hydration of alkynes1
Packaging
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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