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20717-86-6 molecular structure
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titanium(4+) ion tris(propan-2-olate) chloride

ChemBase ID: 295764
Molecular Formular: C9H21ClO3Ti
Molecular Mass: 260.58124
Monoisotopic Mass: 260.06586851
SMILES and InChIs

SMILES:
CC(C)[O-].CC(C)[O-].CC(C)[O-].[Cl-].[Ti+4]
Canonical SMILES:
[O-]C(C)C.[O-]C(C)C.[O-]C(C)C.[Cl-].[Ti+4]
InChI:
InChI=1S/3C3H7O.ClH.Ti/c3*1-3(2)4;;/h3*3H,1-2H3;1H;/q3*-1;;+4/p-1
InChIKey:
IFMWVBVPVXRZHE-UHFFFAOYSA-M

Cite this record

CBID:295764 http://www.chembase.cn/molecule-295764.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
titanium(4+) ion tris(propan-2-olate) chloride
IUPAC Traditional name
titanium(4+) ion tris(propan-2-olate) chloride
Synonyms
Chlorotriisopropoxytitanium
Titanium chloride triisopropoxide
Chlorotitanium triisopropoxide
三异丙氧化氯钛
CAS Number
20717-86-6
MDL Number
MFCD00009861
PubChem SID
180681295
PubChem CID
3084342

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 3084342 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 0.25480592  Log P 0.25480592 
Molar Refractivity 27.979 cm3 Polarizability 6.5838666 Å3
Polar Surface Area 23.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 17.262587 
H Acceptors H Donor
LogD (pH = 5.5) 0.2548059 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37-44°C expand Show data source
Boiling Point
63-66°C/0.1mm expand Show data source
Flash Point
31°C(87°F) expand Show data source
Density
1.091 expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
UN Number
UN2921 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
11-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS Hazard statements
H314-H318-H228 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Reacts with the Li enolates of ketones to give Ti(IV) enolates which undergo the aldol condensation with pronounced erythro-selectivity: Tetrahedron Lett., 22, 4691 (1981). This selectivity can be extended to aldehydes by using the Li derivatives of their N,N-dimethylhydrazones: Angew. Chem. Int. Ed., 21, 864 (1982).
  • • In combination with cyclopentylmagnesium bromide, forms a Ti(II) species which mediates the reaction of vinyltributyltin with esters or amides to give trisubstituted cyclopropylstannanes with high diastereoselectivity: J. Org. Chem., 63, 9135 (1998).
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PATENTS

PATENTS

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INTERNET

INTERNET

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