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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 Weight:
79.865 g/mol
Names and Synonyms:
Anatase (Tio2)
BA 01-4
CHA 120
T 19841-100
EFUT-Y 01S
BLR 200
S 30 (filler)
VK-T 32
TLA 100
RX 237
A-PP 2
XD-A 06
TKSP 203
PTA 120
BA 01
T 0240
Raionaito PC 541S
TKC 304
MC 50 (oxide)
MC 50
Kronos 1002
S 150 (oxide)
S 150
Octahedrite
NT 100 (oxide)
NT 100
Octahedrite (mineral)
Anatase
Anatase (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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 79.87 g/mol | Legacy Database |
| density | 3.90 g/cm³ | Legacy Database |
| cas-canonical-smile | O=[Ti]=O None | Legacy Database |
| cas-density | 3.9 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/2O.Ti None | Legacy Database |
| cas-inchi-key | InChIKey=GWEVSGVZZGPLCZ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Anatase (TiO2) None | Legacy Database |
| LogP | -0.2401 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 79.865 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 79.93777553999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 3 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 1.373 | RDKit |
