Product Name

  • Name

    7-(4-tert-Butylphenyl)-2-methyl-1H-indene

  • EINECS
  • CAS No. 245653-52-5
  • Article Data3
  • CAS DataBase
  • Density 1.002 g/cm3
  • Solubility
  • Melting Point
  • Formula C20H22
  • Boiling Point 389.402 °C at 760 mmHg
  • Molecular Weight 262.395
  • Flash Point 207.262 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 245653-52-5 (7-(4-tert-Butylphenyl)-2-methyl-1H-indene)
  • Hazard Symbols
  • Synonyms 7-(4-tert-Butylphenyl)-2-methyl-1H-indene;
  • PSA 0.00000
  • LogP 5.61050

Synthetic route

4(7)-bromo-2-methyl-1(3)H-indene
880652-93-7

4(7)-bromo-2-methyl-1(3)H-indene

4-tert-butylmagnesium bromide
63488-10-8

4-tert-butylmagnesium bromide

2-methyl-7-(4-tert-butylphenyl)-1H-indene
245653-52-5

2-methyl-7-(4-tert-butylphenyl)-1H-indene

Conditions
ConditionsYield
With (IPr)NiCl2PPh3 In tetrahydrofuran at 20℃; for 0.833333h; Reflux;96%
4-tert-butyl-2',3'-bis(chloromethyl)biphenyl
683229-41-6

4-tert-butyl-2',3'-bis(chloromethyl)biphenyl

acetic acid methyl ester
79-20-9

acetic acid methyl ester

A

2-methyl-7-(4-tert-butylphenyl)-1H-indene
245653-52-5

2-methyl-7-(4-tert-butylphenyl)-1H-indene

B

4-(4-(tert-butyl)phenyl)-2-methyl-1H-indene

4-(4-(tert-butyl)phenyl)-2-methyl-1H-indene

Conditions
ConditionsYield
Stage #1: 4-tert-butyl-2',3'-bis(chloromethyl)biphenyl With magnesium-anthracene In tetrahydrofuran at 0 - 20℃; for 1h;
Stage #2: acetic acid methyl ester In tetrahydrofuran at 0 - 20℃;
Stage #3: toluene-4-sulfonic acid In toluene for 1.5h; Heating / reflux;		A 28%
B 28%
...Expand
4(7)-bromo-2-methyl-1(3)H-indene
880652-93-7

4(7)-bromo-2-methyl-1(3)H-indene

1-bromo-4-tert-butylbenzene
3972-65-4

1-bromo-4-tert-butylbenzene

A

2-methyl-7-(4-tert-butylphenyl)-1H-indene
245653-52-5

2-methyl-7-(4-tert-butylphenyl)-1H-indene

B

4-(4-(tert-butyl)phenyl)-2-methyl-1H-indene

4-(4-(tert-butyl)phenyl)-2-methyl-1H-indene

Conditions
ConditionsYield
Stage #1: 1-bromo-4-tert-butylbenzene With magnesium In tetrahydrofuran Inert atmosphere; Schlenk technique; Glovebox;
Stage #2: 4(7)-bromo-2-methyl-1(3)H-indene With [1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](triphenylphosphine)nickel(II) dichloride In tetrahydrofuran for 0.833333h; Inert atmosphere; Schlenk technique; Glovebox; Reflux; Overall yield = 96 %; Overall yield = 93.8 g;
...Expand
2-methyl-7-(4-tert-butylphenyl)-1H-indene
245653-52-5

2-methyl-7-(4-tert-butylphenyl)-1H-indene

(6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)(chloro)dimethylsilane
1417536-78-7

(6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)(chloro)dimethylsilane

(6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)[4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-yl] dimethylsilane
1417536-81-2

(6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)[4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-yl] dimethylsilane

Conditions
ConditionsYield
Stage #1: 7-(4-tert-butylphenyl)-2-methyl-1H-indene With n-butyllithium In diethyl ether; hexane at -78 - 20℃; for 1h;
Stage #2: With copper(l) cyanide In diethyl ether at 20℃;
Stage #3: (6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)(chloro)dimethylsilane In diethyl ether at -70℃;		91%
Stage #1: 7-(4-tert-butylphenyl)-2-methyl-1H-indene With n-butyllithium In diethyl ether; hexane at -78 - 20℃; Inert atmosphere; Schlenk technique; Glovebox;
Stage #2: With copper(l) cyanide In diethyl ether; hexane at -60 - -20℃; for 1h; Inert atmosphere; Schlenk technique; Glovebox;
Stage #3: (6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)(chloro)dimethylsilane In diethyl ether; hexane at -70 - 20℃; Inert atmosphere; Schlenk technique; Glovebox;		91%
In water
2-methyl-7-(4-tert-butylphenyl)-1H-indene
245653-52-5

2-methyl-7-(4-tert-butylphenyl)-1H-indene

chloro [4-(3,5-di-tert-butylphenyl)-7-methoxy-2-methyl-1H-inden-1-yl]dimethylsilane
1417537-03-1

chloro [4-(3,5-di-tert-butylphenyl)-7-methoxy-2-methyl-1H-inden-1-yl]dimethylsilane

[2-methyl-4-(4-tert-Butylphenyl)-1H-inden-1-yl]-[2-methyl-4-(3,5-di-tert-butylphenyl)-7-methoxy-1H-inden-1-yl]dimethylsilane
1613522-83-0

[2-methyl-4-(4-tert-Butylphenyl)-1H-inden-1-yl]-[2-methyl-4-(3,5-di-tert-butylphenyl)-7-methoxy-1H-inden-1-yl]dimethylsilane

Conditions
ConditionsYield
In water90%
In water90%
2-methyl-7-(4-tert-butylphenyl)-1H-indene
245653-52-5

2-methyl-7-(4-tert-butylphenyl)-1H-indene

(6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)(chloro)dimethylsilane
1417536-78-7

(6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)(chloro)dimethylsilane

[6-tert-Butyl-4-(3,5-di-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl] [4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-yl]dimethylsilane
1417537-12-2

[6-tert-Butyl-4-(3,5-di-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl] [4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-yl]dimethylsilane

Conditions
ConditionsYield
Stage #1: 7-(4-tert-butylphenyl)-2-methyl-1H-indene With n-butyllithium In diethyl ether; hexane at -40 - 20℃;
Stage #2: With copper(l) cyanide In diethyl ether at -40 - 20℃;
Stage #3: (6-tert-butyl-5-methoxy-2-methyl-4-phenyl-1H-inden-1-yl)(chloro)dimethylsilane		80%
2-methyl-7-(4-tert-butylphenyl)-1H-indene
245653-52-5

2-methyl-7-(4-tert-butylphenyl)-1H-indene

chloro [6-isopropyl-2-methyl-5-(pentafluorophenoxy)-4-phenyl-1H-inden-1-yl] dimethylsilane
1417536-91-4

chloro [6-isopropyl-2-methyl-5-(pentafluorophenoxy)-4-phenyl-1H-inden-1-yl] dimethylsilane

[4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-yl][6-isopropyl-2-methyl-5-(pentafluorophenoxy)-4-phenyl-1H-inden-1-yl] dimethylsilane

[4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-yl][6-isopropyl-2-methyl-5-(pentafluorophenoxy)-4-phenyl-1H-inden-1-yl] dimethylsilane

Conditions
ConditionsYield
Stage #1: 7-(4-tert-butylphenyl)-2-methyl-1H-indene With n-butyllithium In diethyl ether; hexane at -40 - 20℃; for 1h;
Stage #2: With copper(l) cyanide In diethyl ether; water at 20℃;
Stage #3: chloro [6-isopropyl-2-methyl-5-(pentafluorophenoxy)-4-phenyl-1H-inden-1-yl] dimethylsilane		53%
2-methyl-7-(4-tert-butylphenyl)-1H-indene
245653-52-5

2-methyl-7-(4-tert-butylphenyl)-1H-indene

[2-methyl-4-(3',5'-di-tert-butylphenyl)-6-tert-butyl-5-methoxy-1H-inden-1-yl] chlorodimethylsilane
1417537-11-1

[2-methyl-4-(3',5'-di-tert-butylphenyl)-6-tert-butyl-5-methoxy-1H-inden-1-yl] chlorodimethylsilane

[6-tert-Butyl-4-(3,5-di-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl] [4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-yl]dimethylsilane
1417537-12-2

[6-tert-Butyl-4-(3,5-di-tert-butylphenyl)-5-methoxy-2-methyl-1H-inden-1-yl] [4-(4-tert-butylphenyl)-2-methyl-1H-inden-1-yl]dimethylsilane

Conditions
ConditionsYield
In hexane; dichloromethane; water
2-methyl-7-(4-tert-butylphenyl)-1H-indene
245653-52-5

2-methyl-7-(4-tert-butylphenyl)-1H-indene

[2-methyl-4-(3,5-di-tert-butylphenyl)-6-tert-butyl-1H-inden-1-yl] (chloro)dimethylsilane
1613522-92-1

[2-methyl-4-(3,5-di-tert-butylphenyl)-6-tert-butyl-1H-inden-1-yl] (chloro)dimethylsilane

[2-methyl-4-(3,5-di-tert-butylphenyl)-6-tert-Butyl-1H-inden-1-yl] [2-methyl-4-(4-tert-butylphenyl)-1H-inden-1-yl] dimethylsilane
1613522-93-2

[2-methyl-4-(3,5-di-tert-butylphenyl)-6-tert-Butyl-1H-inden-1-yl] [2-methyl-4-(4-tert-butylphenyl)-1H-inden-1-yl] dimethylsilane

Conditions
ConditionsYield
In dichloromethane; water
In dichloromethane; water
2-methyl-7-(4-tert-butylphenyl)-1H-indene
245653-52-5

2-methyl-7-(4-tert-butylphenyl)-1H-indene

dimethylsilicon dichloride
75-78-5

dimethylsilicon dichloride

[2-methyl-4-(4-tert-butylphenyl)-1H-inden-1-yl](chloro)dimethylsilane
324534-23-8

[2-methyl-4-(4-tert-butylphenyl)-1H-inden-1-yl](chloro)dimethylsilane

Conditions
ConditionsYield
In tetrahydrofuran; toluene
In tetrahydrofuran; toluene

7-(4-tert-Butylphenyl)-2-methyl-1H-indene Specification

The 7-(4-tert-Butylphenyl)-2-methyl-1H-indene is an organic compound with the formula C20H22. The systematic name of this chemical is 7-(4-tert-butylphenyl)-2-methyl-1H-indene. With the CAS registry number 245653-52-5, it is also named as 1H-indene, 7-[4-(1,1-dimethylethyl)phenyl]-2-methyl-.

Physical properties about this chemical are: (1)ACD/LogP: 6.30; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 111324; (6)ACD/BCF (pH 7.4): 111324; (7)ACD/KOC (pH 5.5): 142537; (8)ACD/KOC (pH 7.4): 142537; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.569; (11)Molar Refractivity: 85.714 cm3; (12)Molar Volume: 261.774 cm3; (13)Polarizability: 33.98×10-24cm3; (14)Surface Tension: 36.465 dyne/cm; (15)Density: 1.002 g/cm3; (16)Flash Point: 207.262 °C; (17)Enthalpy of Vaporization: 61.377 kJ/mol; (18)Boiling Point: 389.402 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: c1(cccc\2c1C/C(=C/2)C)c3ccc(cc3)C(C)(C) 
(2)InChI: nChI=1/C20H22/c1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4/h5-12H,13H2,1-4H3 
(3)InChIKey: PTXKTRAWAVSZKX-UHFFFAOYAP 
(4)Std. InChI: InChI=1S/C20H22/c1-14-12-16-6-5-7-18(19(16)13-14)15-8-10-17(11-9-15)20(2,3)4/h5-12H,13H2,1-4H3 (5)Std. InChIKey: PTXKTRAWAVSZKX-UHFFFAOYSA-N

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