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Phenylfluorone
CAS: 975-17-7 | C19H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
975-17-7
Molecular Formula:
C19H12O5
Molecular Mass:
320.30 g/mol
Names and Synonyms:
Phenylfluorone
3H-Xanthen-3-one, 2,6,7-trihydroxy-9-phenyl-
2,6,7-Trihydroxy-9-phenyl-3H-xanthen-3-one
Phenylfluorone
Fluorone, phenyl-
9-Phenyl-2,3,7-trihydroxy-6-fluorone
Fluorone black
2,3,7-Trihydroxy-9-phenyl-6-fluorone
9-Phenyl-2,3,7-trihydroxy-6-flurone
2,3,7-Trihydroxy-9-phenylxanthen-6-one
NSC 2608
NSC 66463
2,6,7-Trihydroxy-9-phenylxanthen-3-one
Identifiers:
SMILES:
O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O
InChI:
InChI=1S/C19H12O5/c20-13-6-11-17(8-15(13)22)24-18-9-16(23)14(21)7-12(18)19(11)10-4-2-1-3-5-10/h1-9,20-22H
Key Properties
Melting Point
204 °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 | 320.30 g/mol | CAS Common Chemistry |
| 320.30000000000007 g/mol | RDKit | |
| 320.068473484 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C2OC=3C=C(O)C(O)=CC3C(C=4C=CC=CC4)=C2C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C19H12O5/c20-13-6-11-17(8-15(13)22)24-18-9-16(23)14(21)7-12(18)19(11)10-4-2-1-3-5-10/h1-9,20-22H | CAS Common Chemistry |
| InChI Key | InChIKey=YDCFOUBAMGLLKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | Phenylfluorone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.9 Ų | RDKit |
| LogP | 3.6816000000000026 | RDKit |
| Molar Refractivity | 89.5364 | RDKit |
