Back to Search
Molecule
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
Identifiers
CAS Registry Number
3468-01-7
SMILES
Cc1c(-c2ccccc2)oc2c(C(=O)O)cccc2c1=O
InChI Key
KMMBBZOSQNLLMN-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Methylflavone-8-Carboxylic Acid Synonym
- 4H-1-Benzopyran-8-carboxylic acid, 3-methyl-4-oxo-2-phenyl- Synonym
- 3-Methyl-4-oxo-2-phenyl-4H-1-benzopyran-8-carboxylic acid Synonym
- 3-Methylflavone-8-carboxylic acid Synonym
- 8-Carboxy-3-methylflavone Synonym
- 3-Methyl-4-oxo-2-phenyl-4H-chromene-8-carboxylic acid Synonym
- 3-Methyl-4-oxo-2-phenylchromene-8-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.28 g/mol | CAS Common Chemistry |
| 280.279 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 |
| 67.51 Ų | RDKit | |
| 63.6 Ų | chempirical lib | |
| LogP | 3.4666200000000025 | RDKit |
| 3.4666 | RDKit | |
| Molar Refractivity | 79.61630000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 280.073558864 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 = 280.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H12O4.
