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1298-54-0 molecular structure
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scandium(3+) ion tris(cyclopenta-2,4-dien-1-ide)

ChemBase ID: 138371
Molecular Formular: C15H15Sc
Molecular Mass: 240.23551
Monoisotopic Mass: 240.07328738
SMILES and InChIs

SMILES:
C1=C[CH-]C=C1.C1=C[CH-]C=C1.C1=C[CH-]C=C1.[Sc+3]
Canonical SMILES:
[CH-]1C=CC=C1.[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Sc+3]
InChI:
InChI=1S/3C5H5.Sc/c3*1-2-4-5-3-1;/h3*1-5H;/q3*-1;+3
InChIKey:
DLIOSYYYCBMDCP-UHFFFAOYSA-N

Cite this record

CBID:138371 http://www.chembase.cn/molecule-138371.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
scandium(3+) ion tris(cyclopenta-2,4-dien-1-ide)
IUPAC Traditional name
scandium(3+) ion tris(cyclopentadienide)
Synonyms
Tris(cyclopentadienyl)scandium(III)
三(环戊二烯)钪(III)
CAS Number
1298-54-0
EC Number
215-074-1
MDL Number
MFCD00145479
PubChem SID
162232627
24865695
PubChem CID
49868187

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
410152 external link Add to cart Please log in.
Data Source Data ID
PubChem 49868187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.226988  H Acceptors
H Donor LogD (pH = 5.5) 1.499 
LogD (pH = 7.4) 1.499  Log P 2.248 
Molar Refractivity 21.715 cm3 Polarizability 8.791516 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Flammable Flammable (F) expand Show data source
UN Number
3395 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
4.3 expand Show data source
Packing Group
1 expand Show data source
Risk Statements
11-14/15 expand Show data source
Safety Statements
7/8-43 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H228-H260 expand Show data source
GHS Precautionary statements
P210-P223-P231 + P232-P370 + P378-P422 expand Show data source
Personal Protective Equipment
Eyeshields, 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 3395 4.3/PG 1 expand Show data source
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Purity
99.9% trace metals basis expand Show data source
Linear Formula
Sc(C5H5)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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