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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
Identifiers
CAS Registry Number
533-75-5
SMILES
O=c1cccccc1O
InChI Key
MDYOLVRUBBJPFM-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O2/c8-6-4-2-1-3-5-7(6)9/h1-5H,(H,8,9)
Names and Synonyms
- Tropolone Synonym
- 2,4,6-Cycloheptatrien-1-one, 2-hydroxy- Synonym
- Tropolone Synonym
- 2-Hydroxy-2,4,6-cycloheptatrien-1-one Synonym
- Purpurocatechol Synonym
- 2-Hydroxytropone Synonym
- α-Tropolone Synonym
- NSC 89303 Synonym
- 2-Hydroxycyclohepta-2,4,6-trienone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.12 g/mol | CAS Common Chemistry |
| 122.12299999999998 g/mol | RDKit | |
| 122.123 g/mol | RDKit | |
| 123.131 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tropolone | 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 |
| 0.7524 | RDKit | |
| Molar Refractivity | 34.3768 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 122.036779432 g/mol | RDKit |
| Boiling Point | 67-73 °C @ 0.2-0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Related
Related molecules
Other compounds with formula C7H6O2.
