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Basic Information
CAS No.: 70516-41-5
Name: 2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
Molecular Structure:
Molecular Structure of 70516-41-5 (2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one)
Formula: C34H34N2O3
Molecular Weight: 518.656
Synonyms: 2-Anilino-3-methyl-6-(N-ethyl-N-isoamylamino)fluoran;3-(N-Ethyl-N-isoamylamino)-6-methyl-7-anilinofluoran;3-(N-Ethyl-N-isoamylamino)-6-methyl-7-phenylaminofluoran;3-(N-Ethyl-N-isopentylamino)-6-methyl-7-anilinofluoran;3-(N-Isoamyl-N-ethylamino)-6-methyl-7-anilinofluoran;3-(N-Isopentyl-N-ethylamino)-6-methyl-7-anilinofluoran;3'-(N-Ethyl-N-isoamylamino)-6'-methyl-7'-(phenylamino)fluoran;3'-(N-Ethyl-N-isoamylamino)-6'-methyl-7'-anilinofluoran;6'-(N-Isoamyl-N-ethylamino)-3'-methyl-2'-phenylaminofluoran;S 205;S 205(dye);S 205 Black;Yamada S 205;
EINECS: 274-641-1
Density: 1.25g/cm3
Melting Point: 166-168℃
Boiling Point: 692.2 °C at 760 mmHg
Flash Point: 372.4 °C
Solubility: 100μg/L
PSA: 50.80000
LogP: 8.25200
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Synthetic route
91458-42-3

2-carboxy-4'-(N-ethyl-N-isopentyl)amino-2'-hydroxybenzophenone

41317-15-1

4-phenylamino-3-methyl-1-methoxybenzene

70516-41-5

2'-anilino-6'-(N-ethyl-N-isopentylamino)-3'-methylspiro[isobenzofuran-1-(3H),9'-(9H)xanthen]-3-one

Conditions
ConditionsYield
With sulfuric acid In dichloromethane; water at 35 - 40℃; for 4.5h; Temperature; Solvent;93.8%

C34H35N2O3(1+)*Cl(1-)

70516-41-5

2'-anilino-6'-(N-ethyl-N-isopentylamino)-3'-methylspiro[isobenzofuran-1-(3H),9'-(9H)xanthen]-3-one

Conditions
ConditionsYield
at 19.85℃; Kinetics;
2797-28-6

lithium tetrakis(pentafluorophenyl)borate

70516-41-5

2'-anilino-6'-(N-ethyl-N-isopentylamino)-3'-methylspiro[isobenzofuran-1-(3H),9'-(9H)xanthen]-3-one

C34H35N2O3(1+)*C24BF20(1-)

Conditions
ConditionsYield
With hydrogenchloride In dichloromethane; water at 20℃; for 2h;100%
80-05-7

BPA

70516-41-5

2'-anilino-6'-(N-ethyl-N-isopentylamino)-3'-methylspiro[isobenzofuran-1-(3H),9'-(9H)xanthen]-3-one

C34H35N2O3(1+)*C15H15O2(1-)

Conditions
ConditionsYield
In toluene Heating;
70516-41-5

2'-anilino-6'-(N-ethyl-N-isopentylamino)-3'-methylspiro[isobenzofuran-1-(3H),9'-(9H)xanthen]-3-one

C34H35N2O3(1+)*Cl(1-)

Conditions
ConditionsYield
at 19.85℃; Kinetics;
70516-41-5

2'-anilino-6'-(N-ethyl-N-isopentylamino)-3'-methylspiro[isobenzofuran-1-(3H),9'-(9H)xanthen]-3-one

C40H43N2O5(1+)*C24BF20(1-)

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: hydrogenchloride / water; dichloromethane / 2 h / 20 °C
2: dmap; diisopropyl-carbodiimide / dichloromethane / 5 h / 20 °C
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Specification

The Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,6'-[ethyl(3-methylbutyl)amino]-3'-methyl-2'-(phenylamino)-, with CAS registry number 70516-41-5, has the systematic name of 6'-[ethyl(3-methylbutyl)amino]-3'-methyl-2'-(phenylamino)-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one. And the chemical formula of this chemical is C34H34N2O3.

Physical properties of Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one,6'-[ethyl(3-methylbutyl)amino]-3'-methyl-2'-(phenylamino)-: (1)ACD/LogP: 8.08; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7.87; (4)ACD/LogD (pH 7.4): 8.08; (5)ACD/BCF (pH 5.5): 497728.38; (6)ACD/BCF (pH 7.4): 809392.63; (7)ACD/KOC (pH 5.5): 361802.59; (8)ACD/KOC (pH 7.4): 588353.75; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 42.01 Å2; (13)Index of Refraction: 1.666; (14)Molar Refractivity: 154.18 cm3; (15)Molar Volume: 414.2 cm3; (16)Polarizability: 61.12×10-24cm3; (17)Surface Tension: 59.5 dyne/cm; (18)Density: 1.25 g/cm3; (19)Flash Point: 372.4 °C; (20)Enthalpy of Vaporization: 101.42 kJ/mol; (21)Boiling Point: 692.2 °C at 760 mmHg; (22)Vapour Pressure: 5.21E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2OC5(c1ccccc12)c6ccc(N(CC)CCC(C)C)cc6Oc4cc(c(Nc3ccccc3)cc45)C
(2)InChI: InChI=1/C34H34N2O3/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)38-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28)27-14-10-9-13-26(27)33(37)39-34/h6-16,19-22,35H,5,17-18H2,1-4H3
(3)InChIKey: HUSIBQLZEMMTCQ-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C34H34N2O3/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)38-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28)27-14-10-9-13-26(27)33(37)39-34/h6-16,19-22,35H,5,17-18H2,1-4H3
(5)Std. InChIKey: HUSIBQLZEMMTCQ-UHFFFAOYSA-N