CAS No.70516-41-5,2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	70516-41-5
Name:	2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[isobenzofuran-1(3H),9'-[9H]xanthene]-3-one
Article Data:	2

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

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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

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

Total:49 Page 1 of 2 1 2 Next>>

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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