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Molecule
Rutile (Tio2)
CAS: 1317-80-2 · O2Ti
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1317-80-2
- Molecular Formula
- O2Ti
- Molecular Mass
- 79.87 g/mol
Identifiers
CAS Registry Number
1317-80-2
SMILES
[O].[O].[Ti]
InChI Key
GWEVSGVZZGPLCZ-UHFFFAOYSA-N
InChI
InChI=1S/2O.Ti
Names and Synonyms
- Rutile (Tio2) Common Name
- Rutile (TiO2) Synonym
- Rutile Synonym
- Unitane OR Synonym
- Sagenite Synonym
- β-Rutile Synonym
- Austiox R-CR Synonym
- TR 700 Synonym
- Titanox 3020 Synonym
- RSC 5 Synonym
- RM 301LP Synonym
- Lomon R 996 Synonym
- Tiona 696 Synonym
- CR 515 Synonym
- ZR 110 Synonym
- ZR 110 (titania) Synonym
- SR 237 Synonym
- CR Super 70 Synonym
- Tiona RCL 595 Synonym
- TR 248 Synonym
- NR 950 Synonym
- GA 120 (titania) Synonym
- GA 120 Synonym
- R 258 Synonym
- R 699 Synonym
- HTTi 04-01 Synonym
- RCL 595 Synonym
- B 2400 Synonym
- T 595 Synonym
- BA 101 Synonym
- R 69 Synonym
- BA 0101 Synonym
- Titania 595 Synonym
- R 237 Synonym
- R 237 (titania) Synonym
- RX 236 Synonym
- R 2196 Synonym
- CW-Ti 001 Synonym
- R 975 Synonym
- ECT 200 Synonym
- CR 513 Synonym
- VK-T 06H Synonym
- Baiyuying HTR 668 Synonym
- R-TC 30 Synonym
- MBR 9668 Synonym
- R 628 Synonym
- R 838 Synonym
- PF 740 Synonym
- R 5566 Synonym
- CR 510 Synonym
- R 216 Synonym
- R 698 Synonym
- NT-GR 100 Synonym
- NT-GR 150 Synonym
- R 20-104 Synonym
- A 20-13 Synonym
- Longmang 996 Synonym
- R 930-4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 | |
| Canonical SMILES | O=[Ti]=O | CAS Common Chemistry |
| Density | 4.1-4.6 g/cm3 | CAS Common Chemistry |
| InChI | InChI=1S/2O.Ti | CAS Common Chemistry |
| InChI Key | InChIKey=GWEVSGVZZGPLCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Rutile (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
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 79.87 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula O2Ti.
