Back to Search
Molecule
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
Identifiers
CAS Registry Number
574-12-9
SMILES
O=c1c(-c2ccccc2)coc2ccccc12
InChI Key
GOMNOOKGLZYEJT-UHFFFAOYSA-N
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
Names and Synonyms
- Isoflavone Common Name
- 4H-1-Benzopyran-4-one, 3-phenyl- Synonym
- Isoflavone Synonym
- 3-Phenyl-4H-1-benzopyran-4-one Synonym
- 3-Phenylchromone Synonym
- Isoflavone 80 Synonym
- NSC 135405 Synonym
- 3-Phenyl-4-chromone Synonym
- Isoflavone 20 Synonym
- 3-Phenyl-4H-chromen-4-one Synonym
- 3-Phenylchromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.24 g/mol | CAS Common Chemistry |
| 222.24299999999997 g/mol | RDKit | |
| 222.243 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 3.4600000000000017 | RDKit |
| 3.46 | RDKit | |
| Molar Refractivity | 67.92000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.06807956 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
Convert
Quick conversion
MW = 222.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O2.
