Back to Search
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
Names and Synonyms:
Beta-Naphthoflavone
1H-Naphtho[2,1-b]pyran-1-one, 3-phenyl-
5,6-Benzoflavone
3-Phenyl-1H-naphtho[2,1-b]pyran-1-one
β-Naphthoflavone
NSC 136015
BNF
3-Phenyl-1H-benzo[f]chromen-1-one
3-Phenylbenzo[f]chromen-1-one
Identifiers:
SMILES:
O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12
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
Key Properties
Melting Point
164-165 °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 | 272.30 g/mol | CAS Common Chemistry |
| 272.30300000000005 g/mol | RDKit | |
| 272.083729624 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 |
| beta-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 |
| Molar Refractivity | 85.42600000000004 | RDKit |
