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Molecule
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
Identifiers
CAS Registry Number
975-17-7
SMILES
O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3)c-2cc1O
InChI Key
YDCFOUBAMGLLKA-UHFFFAOYSA-N
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
Names and Synonyms
- Phenylfluorone Common Name
- 3H-Xanthen-3-one, 2,6,7-trihydroxy-9-phenyl- Synonym
- 2,6,7-Trihydroxy-9-phenyl-3H-xanthen-3-one Synonym
- Phenylfluorone Synonym
- Fluorone, phenyl- Synonym
- 9-Phenyl-2,3,7-trihydroxy-6-fluorone Synonym
- Fluorone black Synonym
- 2,3,7-Trihydroxy-9-phenyl-6-fluorone Synonym
- 9-Phenyl-2,3,7-trihydroxy-6-flurone Synonym
- 2,3,7-Trihydroxy-9-phenylxanthen-6-one Synonym
- NSC 2608 Synonym
- NSC 66463 Synonym
- 2,6,7-Trihydroxy-9-phenylxanthen-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 320.30 g/mol | CAS Common Chemistry |
| 320.30000000000007 g/mol | RDKit | |
| 320.3 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 |
| 86.99 Ų | chempirical lib | |
| LogP | 3.6816000000000026 | RDKit |
| 3.6816 | RDKit | |
| Molar Refractivity | 89.5364 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 320.068473484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 320.30 g/mol. Edit any field — others recompute live.
