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312623-99-7 molecular structure
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discandium(3+) ion diammonium hydrate tetracarbonate

ChemBase ID: 146585
Molecular Formular: C4H10N2O13Sc2
Molecular Mass: 384.03962
Monoisotopic Mass: 383.93011219
SMILES and InChIs

SMILES:
C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[NH4+].[NH4+].O.[Sc+3].[Sc+3]
Canonical SMILES:
[O-]C(=O)[O-].[O-]C(=O)[O-].[O-]C(=O)[O-].[O-]C(=O)[O-].[NH4+].[NH4+].O.[Sc+3].[Sc+3]
InChI:
InChI=1S/4CH2O3.2H3N.H2O.2Sc/c4*2-1(3)4;;;;;/h4*(H2,2,3,4);2*1H3;1H2;;/q;;;;;;;2*+3/p-6
InChIKey:
WWGPGIKPJKFAPN-UHFFFAOYSA-H

Cite this record

CBID:146585 http://www.chembase.cn/molecule-146585.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
discandium(3+) ion diammonium hydrate tetracarbonate
IUPAC Traditional name
discandium(3+) ion diammonium hydrate tetracarbonate
Synonyms
Ammonium carbonate/scandium carbonate double salt monohydrate
碳酸铵/碳酸钪 复盐 一水合物
CAS Number
312623-99-7
PubChem SID
24872893
162240779
PubChem CID
16213627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
494321 external link Add to cart Please log in.
Data Source Data ID
PubChem 16213627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0525417  H Acceptors
H Donor LogD (pH = 5.5) 0.142811 
LogD (pH = 7.4) -1.1138874  Log P 0.25005138 
Molar Refractivity 31.1724 cm3 Polarizability 3.6386902 Å3
Polar Surface Area 63.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
180 °C (dec.)(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
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
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Purity
≥99.99% expand Show data source
Linear Formula
(NH4)2CO3 · Sc2(CO3)3 · H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 494321 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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