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Molecule
Chlorotriisopropoxytitanium
CAS: 20717-86-6 · C9H21ClO3Ti
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20717-86-6
- Molecular Formula
- C9H21ClO3Ti
- Molecular Mass
- 260.58 g/mol
Identifiers
CAS Registry Number
20717-86-6
SMILES
CC(C)[O-].CC(C)[O-].CC(C)[O-].[Cl-].[Ti+4]
InChI Key
IFMWVBVPVXRZHE-UHFFFAOYSA-M
InChI
InChI=1S/3C3H7O.ClH.Ti/c3*1-3(2)4;;/h3*3H,1-2H3;1H;/q3*-1;;+4/p-1
Names and Synonyms
- Chlorotriisopropoxytitanium Synonym
- Titanium, chlorotris(2-propanolato)-, (T-4)- Synonym
- Titanium, chlorotriisopropoxy- Synonym
- 2-Propanol, titanium complex Synonym
- (T-4)-Chlorotris(2-propanolato)titanium Synonym
- Titanium triisopropoxide chloride Synonym
- Triisopropoxytitanium chloride Synonym
- Titanium chloride triisopropoxide Synonym
- Tris(isopropyloxy)titanium chloride Synonym
- Chlorotriisopropyl titanate Synonym
- Chlorotriisopropoxytitanium Synonym
- Monochlorotitanium triisopropoxide Synonym
- Chlorotitanium tris(isopropoxide) Synonym
- Chlorotris(isopropanolato)titanium Synonym
- Chlorotris(isopropoxy)titanium Synonym
- Triisopropoxycyclochlorotitanium Synonym
- Triisopropoxychlorotitanium Synonym
- Chlorotitanium triisopropoxide Synonym
- Titanium chlorotris(isopropoxide) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.58 g/mol | CAS Common Chemistry |
| 260.584 g/mol | RDKit | |
| 266.629 g/mol | chempirical lib | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.091 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | Cl[Ti](OC(C)C)(OC(C)C)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/3C3H7O.ClH.Ti/c3*1-3(2)4;;/h3*3H,1-2H3;1H;/q3*-1;;+4/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=IFMWVBVPVXRZHE-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 34-36 °C | CAS Common Chemistry |
| Name | Chlorotriisopropoxytitanium | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.17999999999999 Ų | RDKit |
| 69.18 Ų | RDKit | |
| LogP | -3.7331999999999965 | RDKit |
| -3.7332 | RDKit | |
| Molar Refractivity | 45.408000000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 260.065868512 g/mol | RDKit |
| Boiling Point | 63-66 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 260.58 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
