7-Anilino-3-diethylamino-6-methyl fluoran CAS#: 29512-49-0; 凯望编码 (ChemWhat Code): 264420

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名7-Anilino-3-diethylamino-6-methyl fluoran
IUPAC Name2′-anilino-6′-(diethylamino)-3′-methylspiro[2-benzofuran-3,9′-xanthene]-1-one
分子结构Structure of 7-Anilino-3-diethylamino-6-methyl fluoran CAS# 29512-49-0
CAS编号 29512-49-0
EINECS NumberNo data available
MDL NumberMFCD00603523
Beilstein Registry NumberNo data available
别名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
分子式C31H28N2O3
分子量476.566
InChIInChI=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 KeyWQFYAGVHZYFXDO-UHFFFAOYSA-N
Canonical SMILESCCN(CC)c1ccc2c(c1)Oc3cc(c(cc3C24c5ccccc5C(=O)O4)Nc6ccccc6)C
Patent Information
Patent IDTitlePublication Date
CN108191883Preparation method for fluorine color former2018

Physical Data

AppearanceWhite powder
SolubilityNo data available
Flash PointNo data available
Refractive indexNo data available
SensitivityNo data available
Melting Point, °C Solvent (Melting Point)
194.3 – 196
194.85
178 – 180aq. ethanol
Density, g·cm-3Type (Density)
1.249crystallographic

Spectra

Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
SpectrumCHCl3250 – 700 nm
acetonitrile222, 280, 44843000, 34000, 18000
acetonitrile, acetic acid58620000

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 7-Anilino-3-diethylamino-6-methyl fluoran CAS# 29512-49-0
Route of Synthesis (ROS) of 7-Anilino-3-diethylamino-6-methyl fluoran CAS# 29512-49-0
ConditionsYield
With sulfuric acid In dichloromethane; water at 35 – 40℃; for 4.5h; Temperature; Solvent;93.8%

Safety and Hazards

GHS Hazard StatementsNot Classified

Other Data

TransportationNONH for all modes of transport
Under the room temperature and away from light
HS CodeNo data available
StorageUnder the room temperature and away from light
Shelf Life1 year
Market PriceUSD
Druglikeness
Lipinski rules component
分子量476.575
logP7.14
HBA4
HBD1
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)50.8
Rotatable Bond (RotB)5
Matching Veber Rules2
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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认证生产商

Warshel Chemical Ltdhttp://www.warshel.com/
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