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3-Methylflavone-8-Carboxylic Acid
CAS: 3468-01-7 | C17H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3468-01-7
Molecular Formula:
C17H12O4
Molecular Mass:
280.28 g/mol
Names and Synonyms:
3-Methylflavone-8-Carboxylic Acid
4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl-
3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid
3-Methylflavone-8-carboxylic acid
8-Carboxy-3-methylflavone
3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid
3-Methyl-4-oxo-2-phenylchromene-8-carboxylic acid
Identifiers:
SMILES:
Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O
InChI:
InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20)
Key Properties
Melting Point
215-220 °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 | 280.28 g/mol | CAS Common Chemistry |
| 280.279 g/mol | RDKit | |
| 280.073558864 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC=2C(=O)C(=C(OC12)C=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H12O4/c1-10-14(18)12-8-5-9-13(17(19)20)16(12)21-15(10)11-6-3-2-4-7-11/h2-9H,1H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=KMMBBZOSQNLLMN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215-220 °C | CAS Common Chemistry |
| Name | 3-Methylflavone-8-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.50999999999999 Ų | RDKit |
| LogP | 3.4666200000000025 | RDKit |
| Molar Refractivity | 79.61630000000004 | RDKit |
