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12129-67-8 molecular structure
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1,3,5-trimethylbenzene tris(methanidylidyneoxidanium) chromium

ChemBase ID: 137969
Molecular Formular: C12H12CrO3
Molecular Mass: 256.21798
Monoisotopic Mass: 256.01915174
SMILES and InChIs

SMILES:
Cc1cc(cc(c1)C)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
Canonical SMILES:
Cc1cc(C)cc(c1)C.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Cr]
InChI:
InChI=1S/C9H12.3CO.Cr/c1-7-4-8(2)6-9(3)5-7;3*1-2;/h4-6H,1-3H3;;;;
InChIKey:
NIONDGZOEVKXEP-UHFFFAOYSA-N

Cite this record

CBID:137969 http://www.chembase.cn/molecule-137969.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-trimethylbenzene tris(methanidylidyneoxidanium) chromium
IUPAC Traditional name
tris(carbon monoxide) mesitylene chromium
Synonyms
Tricarbonyl(mesitylene)chromium(0)
三羰基三甲苯铬
CAS Number
12129-67-8
EC Number
235-205-6
MDL Number
MFCD00050060
PubChem SID
162232228
24856911
PubChem CID
11107945

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
279854 external link Add to cart Please log in.
Data Source Data ID
PubChem 11107945 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.51351  LogD (pH = 7.4) 3.51351 
Log P 3.51351  Molar Refractivity 41.1816 cm3
Polarizability 15.690671 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
170-172 °C(lit.) 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
Purity
98% expand Show data source
Linear Formula
[C6H3-1,3,5-(CH3)3]Cr(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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