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Alpha-Naphthoflavone
CAS: 604-59-1 | C19H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
604-59-1
Molecular Formula:
C19H12O2
Molecular Mass:
272.30 g/mol
Names and Synonyms:
Alpha-Naphthoflavone
4H-Naphtho[1,2-b]pyran-4-one, 2-phenyl-
7,8-Benzoflavone
2-Phenyl-4H-naphtho[1,2-b]pyran-4-one
α-Naphthoflavone
α-Naphthylflavone
Benzo[h]flavone
ANF
UCCF 023
NSC 407011
2-Phenyl-4H-benzo[h]chromen-4-one
2-Phenylbenzo[h]chromen-4-one
Identifiers:
SMILES:
O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12
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
Key Properties
Melting Point
167 °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 |
| 272.303 g/mol | RDKit | |
| 272.083729624 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 |
| alpha-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 | 85.42600000000003 | RDKit |
