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12203-31-5 molecular structure
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ethylbenzene tris(methanidylidyneoxidanium) chromium

ChemBase ID: 137919
Molecular Formular: C11H10CrO3
Molecular Mass: 242.1914
Monoisotopic Mass: 242.00350168
SMILES and InChIs

SMILES:
CCc1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
Canonical SMILES:
CCc1ccccc1.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Cr]
InChI:
InChI=1S/C8H10.3CO.Cr/c1-2-8-6-4-3-5-7-8;3*1-2;/h3-7H,2H2,1H3;;;;
InChIKey:
LZQCDMDVQANJGI-UHFFFAOYSA-N

Cite this record

CBID:137919 http://www.chembase.cn/molecule-137919.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethylbenzene tris(methanidylidyneoxidanium) chromium
IUPAC Traditional name
tris(carbon monoxide) ethylbenzene chromium
Synonyms
(Ethylbenzene)tricarbonylchromium(0)
乙基苯三羰基铬(0)
CAS Number
12203-31-5
MDL Number
MFCD02683558
PubChem SID
24874573
162232179
PubChem CID
11032050

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
526711 external link Add to cart Please log in.
Data Source Data ID
PubChem 11032050 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9312358  LogD (pH = 7.4) 2.9312358 
Log P 2.9312358  Molar Refractivity 35.7002 cm3
Polarizability 14.010122 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)
Melting Point
47-51 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F 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 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning 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
Linear Formula
C6H5C2H5Cr(CO)3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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