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CAS No.: | 6196-95-8 |
---|---|
Name: | 1,2-DIMETHYL-4-(1-PHENYL-ETHYL)-BENZENE |
Article Data: | 35 |
Molecular Structure: | |
Formula: | C16H18 |
Molecular Weight: | 210.319 |
Synonyms: | Ethane,1-phenyl-1-(3,4-xylyl)- (7CI,8CI);1-(3,4-Dimethylphenyl)-1-phenylethane;1,2-Dimethyl-4-(1-phenylethyl)benzene;1-PHENYL-1-(3,4-DIMETHYLPHENYL)ETHANE;Ethane, 1-phenyl-1-(3,4-xylyl)-;1-PHENYL-1-(3,4-XYLYL)ETHANE;4-(1-phenylethyl)-o-xylene; |
EINECS: | 228-249-2 |
Density: | 0.961 g/cm3 |
Melting Point: | -56 °C |
Boiling Point: | 306.4 °C at 760 mmHg |
Flash Point: | 143 °C |
PSA: | 0.00000 |
LogP: | 4.45520 |
Conditions | Yield |
---|---|
With iron(III) chloride; chloro-trimethyl-silane In 1,2-dichloro-ethane at 20℃; for 0.166667h; Friedel-Crafts Alkylation; Inert atmosphere; | 100% |
Conditions | Yield |
---|---|
With cross-linked poly acidic ionic liquids In N,N-dimethyl-formamide at 120℃; for 3h; Solvent; Temperature; High pressure; | 99.67% |
With phosphotungstic acid at 120℃; for 3h; Reagent/catalyst; | 98.3% |
With 12-tungstophosphoric acid supported 30percent triethylammonium acetate, P123 in micro/mesoporous silica at 119.84℃; for 3h; Catalytic behavior; Reagent/catalyst; Temperature; Friedel-Crafts Alkylation; | 93.8% |
styrene
o-xylene
A
1,2-dimethyl-2-(1-phenylethyl)benzene
B
1,2-dimethyl-4-(1-phenylethyl)benzene
Conditions | Yield |
---|---|
With immobilized 30percent 12-tungstophosphoric acid-imidazole(1H)-3-ium-3-triethoxysilylpropyl-1-(propyl-3-sulfonate) on mesoporous silica SBA-15 at 120℃; for 3h; Reagent/catalyst; | A n/a B 93.9% |
With iron(III) chloride at 80℃; for 4h; | |
With SiO2-supported InCl2 at 80℃; for 3h; | |
With gold(III) chloride; silver hexafluoroantimonate In 1,2-dichloro-ethane at 50℃; for 5h; Inert atmosphere; Darkness; regioselective reaction; | |
With aminosilane-modified lanthanum-substituted mesoporous silica-supported phosphotungstic acid at 120℃; for 3h; regioselective reaction; |
o-xylene
tert-butyldimethyl(1-phenylethoxy)silane
1,2-dimethyl-4-(1-phenylethyl)benzene
Conditions | Yield |
---|---|
With iron(III) chloride In 1,2-dichloro-ethane at 20℃; for 2.5h; Friedel-Crafts Alkylation; Inert atmosphere; regioselective reaction; | 93% |
o-xylene
1-phenyl-1-trimethylsilyloxyethane
1,2-dimethyl-4-(1-phenylethyl)benzene
Conditions | Yield |
---|---|
With iron(III) chloride In 1,2-dichloro-ethane at 20℃; for 1h; Reagent/catalyst; Time; Friedel-Crafts Alkylation; Inert atmosphere; regioselective reaction; | 92% |
o-xylene
triethyl(1-phenylethoxy)silane
1,2-dimethyl-4-(1-phenylethyl)benzene
Conditions | Yield |
---|---|
With iron(III) chloride In 1,2-dichloro-ethane at 20℃; for 1.5h; Friedel-Crafts Alkylation; Inert atmosphere; regioselective reaction; | 91% |
Conditions | Yield |
---|---|
[Ir2(COD)2(SnCl3)2(Cl)2)(μ-Cl)2] In 1,2-dichloro-ethane at 80℃; for 12h; | 89% |
With 2,3,4,5-tetrafluorophenyl(dihydroxy)borane In nitromethane at 20℃; for 1h; Friedel-Crafts Alkylation; | 88% |
With triphenylphosphine ditriflate In dichloromethane at 20℃; for 1h; Friedel-Crafts benzylation; | 79% |
Conditions | Yield |
---|---|
With tin(IV) chloride for 1h; Ambient temperature; | 65% |
o-xylene
bis(1-phenylethyl)ether
A
1-Phenylethanol
B
1,2-dimethyl-4-(1-phenylethyl)benzene
Conditions | Yield |
---|---|
With iron(III) chloride; Hexamethyldisiloxane In 1,2-dichloro-ethane at 20℃; for 0.5h; Friedel-Crafts Alkylation; Inert atmosphere; | A 14% B 22% |
With iron(III) chloride In 1,2-dichloro-ethane at 20℃; for 0.5h; Friedel-Crafts Alkylation; Inert atmosphere; | A 11% B 9% |
styrene
o-xylene
A
1,3-diphenyl-1-(o-xylyl)butane
B
1,2-dimethyl-4-(1-phenylethyl)benzene
Conditions | Yield |
---|---|
With toluene-4-sulfonic acid; hydroquinone at 110℃; for 11.5h; Yield given. Yields of byproduct given; |
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The Benzene,1,2-dimethyl-4-(1-phenylethyl)-, with the CAS registry number 6196-95-8, is also known as 1-(3,4-Dimethylphenyl)-1-phenylethane. Its EINECS number is 228-249-2. This chemical's molecular formula is C16H18 and molecular weight is 210.31. What's more, its systematic name is 1,2-dimethyl-4-(1-phenylethyl)benzene.
Physical properties of Benzene,1,2-dimethyl-4-(1-phenylethyl)- are: (1)ACD/LogP: 5.48; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.47; (4)ACD/LogD (pH 7.4): 5.47; (5)ACD/BCF (pH 5.5): 8524.72; (6)ACD/BCF (pH 7.4): 8524.72; (7)ACD/KOC (pH 5.5): 22655.35; (8)#H bond acceptors: 0; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 0 Å2; (12)Index of Refraction: 1.551; (13)Molar Refractivity: 69.85 cm3; (14)Molar Volume: 218.6 cm3; (15)Polarizability: 27.69×10-24cm3; (16)Surface Tension: 35 dyne/cm; (17)Density: 0.961 g/cm3; (18)Flash Point: 143 °C; (19)Enthalpy of Vaporization: 52.51 kJ/mol; (20)Boiling Point: 306.4 °C at 760 mmHg; (21)Vapour Pressure: 0.0014 mmHg at 25°C.
Preparation: this chemical can be prepared by (1-nitro-ethyl)-benzene and 1,2-dimethyl-benzene at the ambient temperature. This reaction will need reagent SnCl4 with the reaction time of 1 hour. The yield is about 65%.
You can still convert the following datas into molecular structure:
(1)SMILES: c1c(ccc(c1C)C)C(c2ccccc2)C
(2)Std. InChI: InChI=1S/C16H18/c1-12-9-10-16(11-13(12)2)14(3)15-7-5-4-6-8-15/h4-11,14H,1-3H3
(3)Std. InChIKey: FLWSNJAEMMOZJG-UHFFFAOYSA-N