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Chromone
CAS: 491-38-3 | C9H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
491-38-3
Molecular Formula:
C9H6O2
Molecular Weight:
146.14499999999998 g/mol
Names and Synonyms:
Chromone
4H-1-Benzopyran-4-one
Chromone
4H-Chromen-4-one
Benzo-γ-pyrone
2,3-Benzo-4-pyrone
Identifiers:
SMILES:
O=c1ccoc2ccccc12
InChI:
InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
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 | 146.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Chromone None | Legacy Database |
| cas-canonical-smile | O=C1C=COC=2C=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H None | Legacy Database |
| cas-inchi-key | InChIKey=OTAFHZMPRISVEM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 59 °C None | Legacy Database |
| cas-name | Chromone None | Legacy Database |
| wikipedia-name | Chromone None | Legacy Database |
| LogP | 1.7930000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.14499999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.21 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 42.48400000000002 | RDKit |
