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Isoflavone
CAS: 574-12-9 | C15H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
574-12-9
Molecular Formula:
C15H10O2
Molecular Mass:
222.24 g/mol
Names and Synonyms:
Isoflavone
4H-1-Benzopyran-4-one, 3-phenyl-
Isoflavone
3-Phenyl-4H-1-benzopyran-4-one
3-Phenylchromone
Isoflavone 80
NSC 135405
3-Phenyl-4-chromone
Isoflavone 20
3-Phenyl-4H-chromen-4-one
3-Phenylchromen-4-one
Identifiers:
SMILES:
O=c1c(-c2ccccc2)coc2ccccc12
InChI:
InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H
Key Properties
Melting Point
132 °C @ Solvent: Benzene
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 | 222.24 g/mol | CAS Common Chemistry |
| 222.24299999999997 g/mol | RDKit | |
| 222.06807956 g/mol | RDKit | |
| 222.243 g/mol | RDKit | |
| 252.158 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C(=COC=2C=CC=CC21)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O2/c16-15-12-8-4-5-9-14(12)17-10-13(15)11-6-2-1-3-7-11/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=GOMNOOKGLZYEJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 132 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Isoflavone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| 16 | chempirical lib | |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| 17.07 Ų | chempirical lib | |
| LogP | 3.4600000000000017 | RDKit |
| 3.46 | RDKit | |
| 2.06 | chempirical lib | |
| Molar Refractivity | 67.92000000000003 | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
Related Molecules
Other compounds with formula C15H10O2
