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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
Names and Synonyms:
Rutile (Tio2)
Rutile (TiO2)
Rutile
Unitane OR
Sagenite
β-Rutile
Austiox R-CR
TR 700
Titanox 3020
RSC 5
RM 301LP
Lomon R 996
Tiona 696
CR 515
ZR 110
ZR 110 (titania)
SR 237
CR Super 70
Tiona RCL 595
TR 248
NR 950
GA 120 (titania)
GA 120
R 258
R 699
HTTi 04-01
RCL 595
B 2400
T 595
BA 101
R 69
BA 0101
Titania 595
R 237
R 237 (titania)
RX 236
R 2196
CW-Ti 001
R 975
ECT 200
CR 513
VK-T 06H
Baiyuying HTR 668
R-TC 30
MBR 9668
R 628
R 838
PF 740
R 5566
CR 510
R 216
R 698
NT-GR 100
NT-GR 150
R 20-104
A 20-13
Longmang 996
R 930-4
Identifiers:
SMILES:
[O].[O].[Ti]
InChI:
InChI=1S/2O.Ti
Key Properties
Density
4.1-4.6 g/cm3
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 79.87 g/mol | CAS Common Chemistry |
| 79.865 g/mol | RDKit | |
| 79.93777553999999 g/mol | RDKit | |
| 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 | RDKit |
