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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 Weight:
79.865 g/mol
Names and Synonyms:
Rutile (Tio2)
R 930-4
Longmang 996
A 20-13
R 20-104
NT-GR 150
NT-GR 100
R 698
R 216
CR 510
R 5566
PF 740
R 838
R 628
MBR 9668
R-TC 30
Baiyuying HTR 668
VK-T 06H
CR 513
ECT 200
R 975
CW-Ti 001
R 2196
RX 236
R 237 (titania)
R 237
Titania 595
BA 0101
R 69
BA 101
T 595
B 2400
RCL 595
HTTi 04-01
R 699
R 258
GA 120
GA 120 (titania)
NR 950
TR 248
Tiona RCL 595
CR Super 70
SR 237
ZR 110 (titania)
ZR 110
CR 515
Tiona 696
Lomon R 996
RM 301LP
RSC 5
Titanox 3020
TR 700
Austiox R-CR
β-Rutile
Sagenite
Unitane OR
Rutile
Rutile (TiO2)
Identifiers:
SMILES:
[O].[O].[Ti]
InChI:
InChI=1S/2O.Ti
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 79.87 g/mol | Legacy Database |
| cas-canonical-smile | O=[Ti]=O | Legacy Database | |
| cas-density | 4.1-4.6 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/2O.Ti | Legacy Database | |
| cas-inchi-key | InChIKey=GWEVSGVZZGPLCZ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Rutile (TiO2) | Legacy Database | |
| LogP | -0.2401 | RDKit | |
| Molecular | Molecular Weight | 79.865 g/mol | RDKit |
| Exact | Exact Molecular Weight | 79.93777553999999 g/mol | RDKit |
| Heavy | Heavy Atom Count | 3 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 57.0 Ų | RDKit |
| Molar | Molar Refractivity | 1.373 | RDKit |
