7-Anilino-3-diethylamino-6-methyl fluoran CAS#: 29512-49-0; ChemWhat Code: 264420
Identification
| Product Name | 7-Anilino-3-diethylamino-6-methyl fluoran |
| IUPAC Name | 2′-anilino-6′-(diethylamino)-3′-methylspiro[2-benzofuran-3,9′-xanthene]-1-one |
| Molecular Structure |  |
| CAS Registry Number | 29512-49-0 |
| EINECS Number | No data available |
| MDL Number | MFCD00603523 |
| Beilstein Registry Number | No data available |
| Synonyms | 3-(Diethylamino)-6-(methyl)-7-(aminophenyl)xanthen>-3-one2′-anilino-6′-diethylamino-3′-methylspiro[isobenzofuranon-1(3H),9(9H)xanthen]-3-one2-anilino-6-diethylamino-3-methylfluoranODB-12-anilino-3-methyl-6-diethylaminofluoran3-diethylamino-6-methyl-7-phenylaminofluoran |
| Molecular Formula | C31H28N2O3 |
| Molecular Weight | 476.566 |
| InChI | InChI=1S/C31H28N2O3/c1-4-33(5-2)22-15-16-25-29(18-22)35-28-17-20(3)27(32-21-11-7-6-8-12-21)19-26(28)31(25)24-14-10-9-13-23(24)30(34)36-31/h6-19,32H,4-5H2,1-3H3 |
| InChI Key | WQFYAGVHZYFXDO-UHFFFAOYSA-N |
| Canonical SMILES | CCN(CC)c1ccc2c(c1)Oc3cc(c(cc3C24c5ccccc5C(=O)O4)Nc6ccccc6)C |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| CN108191883 | Preparation method for fluorine color former | 2018 |
Physical Data
| Appearance | White powder |
| Solubility | No data available |
| Flash Point | No data available |
| Refractive index | No data available |
| Sensitivity | No data available |
| Melting Point, °C | Solvent (Melting Point) |
| 194.3 – 196 | |
| 194.85 | |
| 178 – 180 | aq. ethanol |
| Density, g·cm-3 | Type (Density) |
| 1.249 | crystallographic |
Spectra
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Comment (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| Spectrum | CHCl3 | 250 – 700 nm | ||
| acetonitrile | 222, 280, 448 | 43000, 34000, 18000 | ||
| acetonitrile, acetic acid | 586 | 20000 |
Route of Synthesis (ROS)
| Conditions | Yield |
| With sulfuric acid In dichloromethane; water at 35 – 40℃; for 4.5h; Temperature; Solvent; | 93.8% |
Safety and Hazards
| GHS Hazard Statements | Not Classified |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 1 year |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 476.575 |
| logP | 7.14 |
| HBA | 4 |
| HBD | 1 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 50.8 |
| Rotatable Bond (RotB) | 5 |
| Matching Veber Rules | 2 |
| Use Pattern |
| 7-Anilino-3-diethylamino-6-methyl fluoran CAS#: 29512-49-0 Used as the Thermal color former. |
| 7-Anilino-3-diethylamino-6-methyl fluoran CAS#: 29512-49-0 Leuco dye |
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Approved Manufacturers | |
| Warshel Chemical Ltd | http://www.warshel.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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