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12082-08-5 molecular structure
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benzene tris(methanidylidyneoxidanium) chromium

ChemBase ID: 125070
Molecular Formular: C9H6CrO3
Molecular Mass: 214.13824
Monoisotopic Mass: 213.97220155
SMILES and InChIs

SMILES:
[Cr].[O+]#[C-].[O+]#[C-].[O+]#[C-].c1ccccc1
Canonical SMILES:
c1ccccc1.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Cr]
InChI:
InChI=1S/C6H6.3CO.Cr/c1-2-4-6-5-3-1;3*1-2;/h1-6H;;;;
InChIKey:
WVSBQYMJNMJHIM-UHFFFAOYSA-N

Cite this record

CBID:125070 http://www.chembase.cn/molecule-125070.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzene tris(methanidylidyneoxidanium) chromium
IUPAC Traditional name
benzene tris(carbon monoxide) chromium
Synonyms
Benchrotrene
Benzene-tricarbonylchromium(0)
Benzene-chromium(0) tricarbonyl
benzene tricarbonyl chromium
(benzene)chromium tricarbonym
Benchrotrenm
pi-benzenetricarbonylchromium
(Benzene)chromium tricarbonyl
苯三羰基铬(0)
苯三羰基铬
CAS Number
12082-08-5
EC Number
235-146-6
MDL Number
MFCD00009955
Beilstein Number
3571699
PubChem SID
24847392
162219420
PubChem CID
10954891
Chemspider ID
9130108
Wikipedia Title
(Benzene)chromium_tricarbonyl

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
119318 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9732459  LogD (pH = 7.4) 1.9732459 
Log P 1.9732459  Molar Refractivity 26.058 cm3
Polarizability 10.40423 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
THF, ether, benzene expand Show data source
Apperance
solid yellow crystals expand Show data source
Melting Point
163 - 166 °C expand Show data source
163-166 °C(lit.) expand Show data source
RTECS
GB4700000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22 expand Show data source
Safety Statements
36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
Main Hazard
Harmful through inhalation, contact with skin, or swallowed expand Show data source
GHS Hazard statements
H302-H312-H332 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
(C6H6)Cr(CO)3 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 119318 external link
Packaging
1 g in glass bottle
Application
Catalyst for:
• Oxidation of alkenes1
• Hydrogenation of alkynes2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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