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Techtochrysin
CAS: 520-28-5 | C16H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
520-28-5
Molecular Formula:
C16H12O4
Molecular Mass:
268.27 g/mol
Names and Synonyms:
Techtochrysin
4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-phenyl-
Flavone, 5-hydroxy-7-methoxy-
5-Hydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one
5-Hydroxy-7-methoxyflavone
Tectochrysin
2-Phenyl-5-hydroxy-7-methoxychromone
7-Methoxy-5-hydroxyflavone
Techtochrysine
Techtochrysin
NSC 80687
7-O-Methylchrysin
5-Hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one
7-O-Methoxy Chrysin
Identifiers:
SMILES:
COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChI:
InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3
Key Properties
Melting Point
165 °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 | 268.27 g/mol | CAS Common Chemistry |
| 268.268 g/mol | RDKit | |
| 268.073558864 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Techtochrysin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRZVHDLBAYNPCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | Tectochrysin | CAS Common Chemistry |
| Techtochrysin | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.67 Ų | RDKit |
| LogP | 3.1742000000000017 | RDKit |
| Molar Refractivity | 76.13680000000001 | RDKit |
