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Molecule
Chromone
CAS: 491-38-3 · C9H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 491-38-3
- Molecular Formula
- C9H6O2
- Molecular Mass
- 146.14 g/mol
Identifiers
CAS Registry Number
491-38-3
SMILES
O=c1ccoc2ccccc12
InChI Key
OTAFHZMPRISVEM-UHFFFAOYSA-N
InChI
InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H
Names and Synonyms
- Chromone Synonym
- 4H-1-Benzopyran-4-one Synonym
- Chromone Synonym
- 4H-Chromen-4-one Synonym
- Benzo-γ-pyrone Synonym
- 2,3-Benzo-4-pyrone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.14 g/mol | CAS Common Chemistry |
| 146.14499999999998 g/mol | RDKit | |
| 146.145 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chromone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=COC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=OTAFHZMPRISVEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | Chromone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 1.7930000000000001 | RDKit |
| 1.793 | RDKit | |
| Molar Refractivity | 42.48400000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 146.036779432 g/mol | RDKit |
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
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MW = 146.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6O2.
