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7-Hydroxyisoflavone
CAS: 13057-72-2 | C15H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13057-72-2
Molecular Formula:
C15H10O3
Molecular Mass:
238.24 g/mol
Names and Synonyms:
7-Hydroxyisoflavone
4H-1-Benzopyran-4-one, 7-hydroxy-3-phenyl-
Isoflavone, 7-hydroxy-
7-Hydroxy-3-phenyl-4H-1-benzopyran-4-one
7-Hydroxyisoflavone
7-Hydroxy-3-phenylchromen-4-one
NSC 607392
7-Hydroxy-3-phenyl-4H-chromen-4-one
Identifiers:
SMILES:
O=c1c(-c2ccccc2)coc2cc(O)ccc12
InChI:
InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H
Key Properties
Melting Point
131 °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 | 238.24 g/mol | CAS Common Chemistry |
| 238.24199999999996 g/mol | RDKit | |
| 238.06299418 g/mol | RDKit | |
| Canonical SMILES | O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O3/c16-11-6-7-12-14(8-11)18-9-13(15(12)17)10-4-2-1-3-5-10/h1-9,16H | CAS Common Chemistry |
| InChI Key | InChIKey=WMKOZARWBMFKAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131 °C | CAS Common Chemistry |
| Name | 7-Hydroxyisoflavone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 3.1656000000000013 | RDKit |
| Molar Refractivity | 69.58480000000002 | RDKit |
