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Chromanone
CAS: 491-37-2 | C9H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
491-37-2
Molecular Formula:
C9H8O2
Molecular Mass:
148.16 g/mol
Names and Synonyms:
Chromanone
4H-1-Benzopyran-4-one, 2,3-dihydro-
4-Chromanone
2,3-Dihydro-4H-1-benzopyran-4-one
Chromanone
2,3-Dihydro-4-benzopyranone
2,3-Dihydro-4H-chromen-4-one
NSC 174058
2,3-Dihydrochromen-4-one
Dihydrobenzopyran-4-one
3,4-Dihydro-2H-1-benzopyran-4-one
Identifiers:
SMILES:
O=C1CCOc2ccccc21
InChI:
InChI=1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2
Key Properties
Boiling Point
160 °C @ Press: 50 Torr
CAS Common Chemistry
Melting Point
36.5 °C
CAS Common Chemistry
Density
1.13 g/cm³
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 | 148.16 g/mol | CAS Common Chemistry |
| 148.16099999999997 g/mol | RDKit | |
| 148.052429496 g/mol | RDKit | |
| Density | 1.13 g/cm³ | CAS Common Chemistry |
| 1.1291 g/cm3 @ Temp: 99.8 °C | CAS Common Chemistry | |
| Boiling Point | 160 °C @ Press: 50 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2OCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O2/c10-8-5-6-11-9-4-2-1-3-7(8)9/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MSTDXOZUKAQDRL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 36.5 °C | CAS Common Chemistry |
| Name | Chromanone | 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 | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.6518 | RDKit |
| Molar Refractivity | 40.884500000000024 | RDKit |
