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14405-45-9 molecular structure
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4-({bis[(4-oxopent-2-en-2-yl)oxy]indiganyl}oxy)pent-3-en-2-one

ChemBase ID: 145773
Molecular Formular: C15H21InO6
Molecular Mass: 412.14164
Monoisotopic Mass: 412.03769139
SMILES and InChIs

SMILES:
C/C(=C/C(=O)C)/O[In](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C
Canonical SMILES:
C/C(=C/C(=O)C)/O[In](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C
InChI:
InChI=1S/3C5H8O2.In/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
InChIKey:
SKWCWFYBFZIXHE-UHFFFAOYSA-K

Cite this record

CBID:145773 http://www.chembase.cn/molecule-145773.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-({bis[(4-oxopent-2-en-2-yl)oxy]indiganyl}oxy)pent-3-en-2-one
IUPAC Traditional name
4-({bis[(4-oxopent-2-en-2-yl)oxy]indiganyl}oxy)pent-3-en-2-one
Synonyms
In(acac)3
Indium(III) 2,4-pentanedionate
2,4-Pentanedione indium(III) derivative
Indium(III) acetylacetonate
2,4-戊二酮 铟(III) 衍生物
乙酰丙酮铟(III)
CAS Number
14405-45-9
EC Number
238-378-6
MDL Number
MFCD00013494
PubChem SID
162239975
24896030
PubChem CID
71311187

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
I3300 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311187 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.943684  H Acceptors
H Donor LogD (pH = 5.5) 1.0569 
LogD (pH = 7.4) 1.0569  Log P 1.0569 
Molar Refractivity 82.2747 cm3 Polarizability 35.15645 Å3
Polar Surface Area 78.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
Melting Point
187-189 °C(lit.) expand Show data source
RTECS
NL2025000 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
20/21/22-36/37/38-40 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 + H312 + H332-H315-H319-H335-H351 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
≥99.99% trace metals basis expand Show data source
Linear Formula
In(OCCH3CHOCCH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - I3300 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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