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12125-72-3 molecular structure
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cyclohepta-1,3,5-triene tris(methanidylidyneoxidanium) chromium

ChemBase ID: 149692
Molecular Formular: C10H8CrO3
Molecular Mass: 228.16482
Monoisotopic Mass: 227.98785162
SMILES and InChIs

SMILES:
[C-]#[O+].[C-]#[O+].[C-]#[O+].C1C=CC=CC=C1.[Cr]
Canonical SMILES:
C1=CC=CC=CC1.[O+]#[C-].[O+]#[C-].[O+]#[C-].[Cr]
InChI:
InChI=1S/C7H8.3CO.Cr/c1-2-4-6-7-5-3-1;3*1-2;/h1-6H,7H2;;;;
InChIKey:
RTJMWZLRYSYOEK-UHFFFAOYSA-N

Cite this record

CBID:149692 http://www.chembase.cn/molecule-149692.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohepta-1,3,5-triene tris(methanidylidyneoxidanium) chromium
IUPAC Traditional name
tris(carbon monoxide) cycloheptatriene chromium
Synonyms
Tricarbonyl(cycloheptatriene)chromium(0)
三羰基环庚三烯铬
CAS Number
12125-72-3
EC Number
235-196-9
PubChem SID
24856997
162243854
PubChem CID
10857192

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
281816 external link Add to cart Please log in.
Data Source Data ID
PubChem 10857192 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0262158  LogD (pH = 7.4) 2.0262158 
Log P 2.0262158  Molar Refractivity 35.5568 cm3
Polarizability 12.24927 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
135-137 °C(lit.) expand Show data source
RTECS
GB7355000 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
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-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
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C10H8CrO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 281816 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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