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12129-69-0 molecular structure
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1,3,5-trimethylbenzene tris(methanidylidyneoxidanium) tungsten

ChemBase ID: 137018
Molecular Formular: C12H12O3W
Molecular Mass: 388.06188
Monoisotopic Mass: 388.02957524
SMILES and InChIs

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

Cite this record

CBID:137018 http://www.chembase.cn/molecule-137018.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3,5-trimethylbenzene tris(methanidylidyneoxidanium) tungsten
IUPAC Traditional name
tris(carbon monoxide) mesitylene tungsten
Synonyms
Tricarbonyl(mesitylene)tungsten(0)
三羰基三甲基苯钨
CAS Number
12129-69-0
EC Number
235-206-1
MDL Number
MFCD00015319
PubChem SID
24859673
162231284
PubChem CID
10981963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
327603 external link Add to cart Please log in.
Data Source Data ID
PubChem 10981963 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
214 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
UN Number
3466 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
RID/ADR
UN 3466 6.1/PG 2 expand Show data source
Purity
98% expand Show data source
Linear Formula
C6H3(CH3)3W(CO)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 327603 external link
包装
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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