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Molecule
Alpha-Naphthoflavone
CAS: 604-59-1 · C19H12O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 604-59-1
- Molecular Formula
- C19H12O2
- Molecular Mass
- 272.30 g/mol
Identifiers
CAS Registry Number
604-59-1
SMILES
O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
InChI Key
VFMMPHCGEFXGIP-UHFFFAOYSA-N
InChI
InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H
Names and Synonyms
- Alpha-Naphthoflavone Synonym
- 4H-Naphtho[1,2-b]pyran-4-one, 2-phenyl- Synonym
- 7,8-Benzoflavone Synonym
- 2-Phenyl-4H-naphtho[1,2-b]pyran-4-one Synonym
- α-Naphthoflavone Synonym
- α-Naphthylflavone Synonym
- Benzo[h]flavone Synonym
- ANF Synonym
- UCCF 023 Synonym
- NSC 407011 Synonym
- 2-Phenyl-4H-benzo[h]chromen-4-one Synonym
- 2-Phenylbenzo[h]chromen-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 272.30 g/mol | CAS Common Chemistry |
| 272.303 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Alpha-Naphthoflavone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC2=C1C=CC=3C=CC=CC32)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C19H12O2/c20-17-12-18(14-7-2-1-3-8-14)21-19-15-9-5-4-6-13(15)10-11-16(17)19/h1-12H | CAS Common Chemistry |
| InChI Key | InChIKey=VFMMPHCGEFXGIP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | α-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 | 85.42600000000003 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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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
