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33086-66-7 molecular structure
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manganese(1+) ion 3-(2-hydroxypropan-2-yl)cyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)

ChemBase ID: 146554
Molecular Formular: C11H11MnO4
Molecular Mass: 262.140689
Monoisotopic Mass: 262.00377893
SMILES and InChIs

SMILES:
CC(C)(C1=C[CH-]C=C1)O.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+]
Canonical SMILES:
CC(C1=C[CH-]C=C1)(O)C.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn+]
InChI:
InChI=1S/C8H11O.3CO.Mn/c1-8(2,9)7-5-3-4-6-7;3*1-2;/h3-6,9H,1-2H3;;;;/q-1;;;;+1
InChIKey:
DPNKLVZDWRGDBN-UHFFFAOYSA-N

Cite this record

CBID:146554 http://www.chembase.cn/molecule-146554.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
manganese(1+) ion 3-(2-hydroxypropan-2-yl)cyclopenta-2,4-dien-1-ide tris(methanidylidyneoxidanium)
IUPAC Traditional name
manganese(1+) ion 3-(2-hydroxypropan-2-yl)cyclopenta-2,4-dien-1-ide tris(carbon monoxide)
Synonyms
Hydroxyisopropylcyclopentadienylmanganese(I) tricarbonyl
羟基异丙基环戊二烯基三羰基锰
CAS Number
33086-66-7
MDL Number
MFCD02683462
PubChem SID
162240748
24877715
PubChem CID
71311220

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
529869 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311220 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.863516  H Acceptors
H Donor LogD (pH = 5.5) 1.1587417 
LogD (pH = 7.4) 1.1587418  Log P 1.904 
Molar Refractivity 37.5879 cm3 Polarizability 14.871096 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
43-46 °C(lit.) expand Show data source
Flash Point
110 °C expand Show data source
230 °F expand Show data source
European Hazard Symbols
Highly toxic Highly toxic (T+) expand Show data source
UN Number
2811 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
26/27/28 expand Show data source
Safety Statements
26-28-36-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H310-H330 expand Show data source
GHS Precautionary statements
P260-P264-P280-P284-P302 + P350-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 2 expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C11H11MnO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 529869 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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