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Molecule
Beta-Naphthoflavone
CAS: 6051-87-2 · C19H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6051-87-2
- Molecular Formula
- C19H12O2
- Molecular Mass
- 272.30 g/mol
Identifiers
CAS Registry Number
6051-87-2
SMILES
O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
InChI Key
OUGIDAPQYNCXRA-UHFFFAOYSA-N
InChI
InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H
Names and Synonyms
- Beta-Naphthoflavone Synonym
- 1H-Naphtho[2,1-b]pyran-1-one, 3-phenyl- Synonym
- 5,6-Benzoflavone Synonym
- 3-Phenyl-1H-naphtho[2,1-b]pyran-1-one Synonym
- β-Naphthoflavone Synonym
- NSC 136015 Synonym
- BNF Synonym
- 3-Phenyl-1H-benzo[f]chromen-1-one Synonym
- 3-Phenylbenzo[f]chromen-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.30 g/mol | CAS Common Chemistry |
| 272.30300000000005 g/mol | RDKit | |
| 272.303 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Beta-Naphthoflavone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C=CC=3C=CC=CC3C12)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=OUGIDAPQYNCXRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C | CAS Common Chemistry |
| Name | β-Naphthoflavone | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 4.613200000000003 | RDKit |
| 4.6132 | RDKit | |
| Molar Refractivity | 85.42600000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 272.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 272.30 g/mol. Edit any field — others recompute live.
