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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 Mass:
122.12 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)
Key Properties
Boiling Point
67-73 °C @ Press: 0.2-0.3 Torr
CAS Common Chemistry
Melting Point
50.8 °C
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 | 122.12 g/mol | CAS Common Chemistry |
| 122.12299999999998 g/mol | RDKit | |
| 122.036779432 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tropolone | CAS Common Chemistry |
| Boiling Point | 67-73 °C @ Press: 0.2-0.3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=CC=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=MDYOLVRUBBJPFM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50.8 °C | CAS Common Chemistry |
| Name | Tropolone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 0.7523999999999997 | RDKit |
| Molar Refractivity | 34.3768 | RDKit |
