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53293-32-6 molecular structure
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titanium(4+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) dichloride

ChemBase ID: 303434
Molecular Formular: C22H38Cl2O4Ti
Molecular Mass: 485.30772
Monoisotopic Mass: 484.16266136
SMILES and InChIs

SMILES:
CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.CC(/C(=C/C(=O)C(C)(C)C)/[O-])(C)C.[Cl-].[Cl-].[Ti+4]
Canonical SMILES:
[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[Cl-].[Cl-].[Ti+4]
InChI:
InChI=1S/2C11H20O2.2ClH.Ti/c2*1-10(2,3)8(12)7-9(13)11(4,5)6;;;/h2*7,12H,1-6H3;2*1H;/q;;;;+4/p-4/b2*8-7-;;;
InChIKey:
ATKXYIKEKNPVBT-KKUWAICFSA-J

Cite this record

CBID:303434 http://www.chembase.cn/molecule-303434.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
titanium(4+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) dichloride
IUPAC Traditional name
titanium(4+) ion bis((3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate) dichloride
Synonyms
Titatnium-DPM dichloride
Titanium-DPM dichloride
Bis(2,2,6,6-tetramethyl-3,5-heptanedionato)titanium(IV) dichloride
双(2,2,6,6,-四甲基-3,5-庚二酮)二氯化钛(IV)
CAS Number
53293-32-6
MDL Number
MFCD00144106

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Alfa Aesar 39597 external link Add to cart
Data Source Data ID Price
Alfa Aesar
39597 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 66.2857 cm3 Polarizability 21.147709 Å3
Polar Surface Area 40.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 9.938291 
H Acceptors H Donor
LogD (pH = 5.5) 3.4095163  LogD (pH = 7.4) 3.408277 
Log P 3.4095323 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
Crystalline expand Show data source
Melting Point
127-129°C expand Show data source
Boiling Point
ca 215°C dec. expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P280-P303+P361+P353-P305+P351+P338-P310 expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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