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12125-87-0 molecular structure
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tris(methanidylidyneoxidanium) chromium methyl benzoate

ChemBase ID: 303778
Molecular Formular: C11H8CrO5
Molecular Mass: 272.17432
Monoisotopic Mass: 271.97768086
SMILES and InChIs

SMILES:
O=C(OC)c1ccccc1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Cr]
Canonical SMILES:
COC(=O)c1ccccc1.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Cr]
InChI:
InChI=1S/C8H8O2.3CO.Cr/c1-10-8(9)7-5-3-2-4-6-7;3*1-2;/h2-6H,1H3;;;;
InChIKey:
GEALMZJLYGNHRA-UHFFFAOYSA-N

Cite this record

CBID:303778 http://www.chembase.cn/molecule-303778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris(methanidylidyneoxidanium) chromium methyl benzoate
IUPAC Traditional name
tris(carbon monoxide) chromium methyl benzoate
Synonyms
(Methyl benzoate)chromium tricarbonyl
(Methyl benzoate)tricarbonylchromium
(苯甲酸甲酯)三羰基铬
CAS Number
12125-87-0
MDL Number
MFCD00009957

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9767228  LogD (pH = 7.4) 1.9767228 
Log P 1.9767228  Molar Refractivity 38.0833 cm3
Polarizability 14.744496 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline expand Show data source
Melting Point
95-96°C expand Show data source
Storage Warning
Air & Moisture Sensitive expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
UN3466 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Risk Statements
25 expand Show data source
Safety Statements
20-36-45-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H300 expand Show data source
GHS Precautionary statements
P264-P270-P301+P310-P321-P405-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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