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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
Names and Synonyms:
Anatase (Tio2)
Anatase (TiO2)
Anatase
Octahedrite (mineral)
NT 100
NT 100 (oxide)
Octahedrite
S 150
S 150 (oxide)
Kronos 1002
MC 50
MC 50 (oxide)
TKC 304
Raionaito PC 541S
T 0240
BA 01
PTA 120
TKSP 203
XD-A 06
A-PP 2
RX 237
TLA 100
VK-T 32
S 30 (filler)
BLR 200
EFUT-Y 01S
T 19841-100
CHA 120
BA 01-4
Identifiers:
SMILES:
[O].[O].[Ti]
InChI:
InChI=1S/2O.Ti
Key Properties
Density
3.90 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 | |
| Density | 3.90 g/cm³ | CAS Common Chemistry |
| 3.9 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=[Ti]=O | CAS Common Chemistry |
| 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 | RDKit |
