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Molecule
Anatase (Tio2)
CAS: 1317-70-0 · O2Ti
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1317-70-0
- Molecular Formula
- O2Ti
- Molecular Mass
- 79.87 g/mol
Identifiers
CAS Registry Number
1317-70-0
SMILES
[O].[O].[Ti]
InChI Key
GWEVSGVZZGPLCZ-UHFFFAOYSA-N
InChI
InChI=1S/2O.Ti
Names and Synonyms
- Anatase (Tio2) Common Name
- Anatase (TiO2) Synonym
- Anatase Synonym
- Octahedrite (mineral) Synonym
- NT 100 Synonym
- NT 100 (oxide) Synonym
- Octahedrite Synonym
- S 150 Synonym
- S 150 (oxide) Synonym
- Kronos 1002 Synonym
- MC 50 Synonym
- MC 50 (oxide) Synonym
- TKC 304 Synonym
- Raionaito PC 541S Synonym
- T 0240 Synonym
- BA 01 Synonym
- PTA 120 Synonym
- TKSP 203 Synonym
- XD-A 06 Synonym
- A-PP 2 Synonym
- RX 237 Synonym
- TLA 100 Synonym
- VK-T 32 Synonym
- S 30 (filler) Synonym
- BLR 200 Synonym
- EFUT-Y 01S Synonym
- T 19841-100 Synonym
- CHA 120 Synonym
- BA 01-4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | O=[Ti]=O | CAS Common Chemistry |
| Density | 3.9 g/cm3 | CAS Common Chemistry |
| 3.90 g/cm³ | CAS Common Chemistry | |
| Molecular Mass | 79.87 g/mol | CAS Common Chemistry |
| 79.93777553999999 g/mol | RDKit | |
| 79.865 g/mol | RDKit | |
| 85.913 g/mol | chempirical lib | |
| InChI | InChI=1S/2O.Ti | CAS Common Chemistry |
| InChI Key | InChIKey=GWEVSGVZZGPLCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Anatase (TiO2) | CAS Common Chemistry |
| Heavy Atom Count | 3 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.0 Ų | RDKit |
| LogP | -0.2401 | RDKit |
| Molar Refractivity | 1.373 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 79.865 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 79.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula O2Ti.
