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Tropolone
CAS: 533-75-5 | C7H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
533-75-5
Molecular Formula:
C7H6O2
Molecular Weight:
122.12299999999998 g/mol
Names and Synonyms:
Tropolone
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-
Tropolone
2-Hydroxy-2,4,6-cycloheptatrien-1-one
Purpurocatechol
2-Hydroxytropone
α-Tropolone
NSC 89303
2-Hydroxycyclohepta-2,4,6-trienone
Identifiers:
SMILES:
O=c1cccccc1O
InChI:
InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
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 | 122.12 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tropolone None | Legacy Database |
| cas-boiling-point | 67-73 °C @ Press: 0.2-0.3 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C=CC=CC=C1O None | Legacy Database |
| cas-inchi | InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9) None | Legacy Database |
| cas-inchi-key | InChIKey=MDYOLVRUBBJPFM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 50.8 °C None | Legacy Database |
| cas-name | Tropolone None | Legacy Database |
| wikipedia-name | Tropolone None | Legacy Database |
| LogP | 0.7523999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 122.12299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 37.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.3768 | RDKit |
