2'-Chloro-6'-(diethylamino)-3'-methylfluoran supplier

Name
2'-chloro-6'-(dimethylamino)-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
EINECS 244-222-8
CAS No. 21121-62-0
Density 1.35 g/cm³
Solubility
Melting Point
Formula C₂₅H₂₂ClNO₃
Boiling Point 608.9 °C at 760 mmHg
Molecular Weight 419.90
Flash Point 322 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Fluoran,2'-chloro-6'-(diethylamino)-3'-methyl- (8CI);2-Chloro-3-methyl-6-diethylaminofluoran;2'-Chloro-6'-(diethylamino)-3'-methylfluoran;3-Diethylamino-6-methyl-7-chlorofluoran;7-Chloro-3-(diethylamino)-6-methylfluoran;7-Chloro-3-diethylamino-6-methylfluorane;PSD-V;
PSA 38.77000
LogP 6.06260

2'-Chloro-6'-(diethylamino)-3'-methylfluoran Specification

The 2'-Chloro-6'-(diethylamino)-3'-methylfluoran is an organic compound with the formula C₂₅H₂₂ClNO₃. The IUPAC name of this chemical is 2'-chloro-6'-(diethylamino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one. With the CAS registry number 21121-62-0, it is also named as Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 2'-chloro-6'-(diethylamino)-3'-methyl-.

Physical properties about 2'-Chloro-6'-(diethylamino)-3'-methylfluoran are: (1)ACD/LogP: 6.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.41; (4)ACD/LogD (pH 7.4): 6.48; (5)ACD/BCF (pH 5.5): 42096.1; (6)ACD/BCF (pH 7.4): 49813.89; (7)ACD/KOC (pH 5.5): 67693.63; (8)ACD/KOC (pH 7.4): 80104.42; (9)#H bond acceptors: 4; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 38.77 Å²; (12)Index of Refraction: 1.675; (13)Molar Refractivity: 116.78 cm³; (14)Molar Volume: 310.7 cm³; (15)Polarizability: 46.29×10^-24cm³; (16)Surface Tension: 61.2 dyne/cm; (17)Density: 1.35 g/cm³; (18)Flash Point: 322 °C; (19)Enthalpy of Vaporization: 90.45 kJ/mol; (20)Boiling Point: 608.9 °C at 760 mmHg; (21)Vapour Pressure: 9.09E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc4c(cc5Oc1c(ccc(N(CC)CC)c1)C3(OC(=O)c2c3cccc2)c5c4)C
(2)InChI: InChI=1/C25H22ClNO3/c1-4-27(5-2)16-10-11-19-23(13-16)29-22-12-15(3)21(26)14-20(22)25(19)18-9-7-6-8-17(18)24(28)30-25/h6-14H,4-5H2,1-3H3
(3)InChIKey: HUOKHAMXPNSWBJ-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C25H22ClNO3/c1-4-27(5-2)16-10-11-19-23(13-16)29-22-12-15(3)21(26)14-20(22)25(19)18-9-7-6-8-17(18)24(28)30-25/h6-14H,4-5H2,1-3H3
(5)Std. InChIKey: HUOKHAMXPNSWBJ-UHFFFAOYSA-N

Product Name

2'-chloro-6'-(dimethylamino)-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one

2'-Chloro-6'-(diethylamino)-3'-methylfluoran Specification

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