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1030825-20-7

Basic Information
CAS No.: 1030825-20-7
Name: 2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene
Article Data: 17
Molecular Structure:
Molecular Structure of 1030825-20-7 (2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene)
Formula: C18H14BrFS
Molecular Weight: 361.278
Synonyms: Thiophene, 2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)-;
EINECS: 807-103-7
Density: 1.388
Melting Point: 103 °C
Boiling Point: 438.3±40.0 °C(Predicted)
PSA: 28.24000
LogP: 6.21590
Synthetic route
1132832-75-7

(5-bromo-2-methylphenyl)[5-(p-fluorophenyl)thiophene-2-yl]methanone

1030825-20-7

2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

Conditions
ConditionsYield
With borane-THF In tetrahydrofuran at -20 - -10℃; for 48h; Reagent/catalyst; Temperature; Concentration; Solvent;97.7%
With hydrogen In isopropyl alcohol at 100℃; under 22502.3 Torr; for 5h; Reagent/catalyst; Temperature; Pressure; Autoclave;97%
Stage #1: (5-bromo-2-methylphenyl)[5-(p-fluorophenyl)thiophene-2-yl]methanone With aluminum (III) chloride In tetrahydrofuran at 0 - 5℃; for 0.5h;
Stage #2: With sodium tetrahydroborate In tetrahydrofuran Reflux;
92%
106-38-7

para-bromotoluene

2-chloromethyl-5-(4-fluorophenyl)thiophene

1030825-20-7

2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

Conditions
ConditionsYield
With aluminum (III) chloride In ethyl acetate at 80℃; for 8h; Cooling with ice;87%

5-(5-bromo-2-methylphenyl)-1-(4-fluorophenyl)pentane-1,4-dione

1030825-20-7

2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

Conditions
ConditionsYield
With Lawessons reagent In toluene for 4h; Solvent; Reflux;86%
With phosphorus trisulfide In diphenylether at 170 - 180℃; for 2h;63%

2-(4-fluorophenyl)-5-((5-amino-2-methylphenyl)methyl)thiophene

1030825-20-7

2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

Conditions
ConditionsYield
Stage #1: 2-(4-fluorophenyl)-5-((5-amino-2-methylphenyl)methyl)thiophene With nitrous acid isobutyl ester; copper(I) bromide In acetone for 1h; Sandmeyer Reaction; Cooling with ice;
Stage #2: With hydrogen bromide In water at 90℃; for 1h; Temperature;
84%
Stage #1: 2-(4-fluorophenyl)-5-((5-amino-2-methylphenyl)methyl)thiophene With nitrous acid isobutyl ester; copper(I) bromide In acetone at -5℃; for 1h; Sandmeyer Reaction;
Stage #2: With hydrogen bromide In water at 80℃; for 2h; Temperature;
82%
58861-48-6

2-(4-fluorophenyl)thiophene

87604-18-0

1-bromo-3-(chloromethyl)-4-methylbenzene

1030825-20-7

2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

Conditions
ConditionsYield
With zinc(II) chloride In ethyl acetate for 6h; Reflux; Large scale;78%
106-38-7

para-bromotoluene

2-bromomethyl-5-(4-fluorophenyl)thiophene

1030825-20-7

2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

Conditions
ConditionsYield
With zinc(II) chloride at 70℃; for 3h;73%
460-00-4

1-Bromo-4-fluorobenzene

1030825-20-7

2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: potassium carbonate / tricyclohexylphosphine; tris-(dibenzylideneacetone)dipalladium(0) / ethanol; water / 90 °C / Inert atmosphere
2.1: aluminum (III) chloride / dichloromethane / 0 - 20 °C
2.2: cooling with ice
3.1: boron trifluoride diethyl etherate; triethylsilane / dichloromethane; acetonitrile / 3 h / 0 - 20 °C
View Scheme
Multi-step reaction with 5 steps
1: potassium acetate; palladium diacetate / N,N-dimethyl acetamide / 22 h / 140 - 150 °C
2: sodium dihydrogenphosphate; dihydrogen peroxide; sodium chlorite / acetonitrile; water / 1.5 h / 40 °C
3: thionyl chloride / toluene / 21 h / 90 °C
4: iron(III) chloride / dichloromethane / 20 h / 20 °C
5: triethylsilane; boron trifluoride diethyl etherate / acetonitrile; dichloromethane / 26 h / 0 - 20 °C
View Scheme
Multi-step reaction with 4 steps
1.1: potassium propionate; bis[di-t-butyl(p-dimethylaminophenyl)phosphino]palladium (II) Dichloride / Isopropyl acetate / Reflux
2.1: tetrakis(triphenylphosphine) palladium(0); potassium carbonate / Dimethyl ether; water / 70 - 75 °C
3.1: thionyl chloride / N,N-dimethyl-formamide; dichloromethane / 0 - 35 °C
3.2: 0 - 35 °C
4.1: aluminum (III) chloride / tetrahydrofuran / 0.5 h / 0 - 5 °C
4.2: Reflux
View Scheme
58861-48-6

2-(4-fluorophenyl)thiophene

1030825-20-7

2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: aluminum (III) chloride / dichloromethane / 0 - 20 °C
1.2: cooling with ice
2.1: boron trifluoride diethyl etherate; triethylsilane / dichloromethane; acetonitrile / 3 h / 0 - 20 °C
View Scheme
Multi-step reaction with 2 steps
1.1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 0.1 h / 25 - 30 °C / Inert atmosphere
1.2: 0 - 15 °C / Inert atmosphere
2.1: aluminum (III) chloride; sodium tetrahydroborate / 1,2-dimethoxyethane / 0 - 70 °C
View Scheme
Multi-step reaction with 2 steps
1.1: oxalyl dichloride / dichloromethane / 2 h / 20 °C
1.2: 4 h / -15 - 35 °C
2.1: boron trifluoride diethyl etherate; triethylsilane / dichloromethane; acetonitrile / 0 - 35 °C
View Scheme
21900-41-4

5-bromo-2-methylbenzoyl chloride

1030825-20-7

2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: aluminum (III) chloride / dichloromethane / 0 - 20 °C
1.2: cooling with ice
2.1: boron trifluoride diethyl etherate; triethylsilane / dichloromethane; acetonitrile / 3 h / 0 - 20 °C
View Scheme
79669-49-1

5-bromo-2-methylbenzoic acid

1030825-20-7

2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: oxalyl dichloride / N,N-dimethyl-formamide / dichloromethane / 6 h / 20 °C
2.1: aluminum (III) chloride / dichloromethane / 0 - 20 °C
2.2: cooling with ice
3.1: boron trifluoride diethyl etherate; triethylsilane / dichloromethane; acetonitrile / 3 h / 0 - 20 °C
View Scheme
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    Product name: 2-(5-Bromo-2-Methylbenzyl)-5-(4-Fluorophenyl)thiophene CAS No.:1030825-20-7 Molecule Formula:C18H14BrFS Molecule Weight:361.27 Purity: 99.0% Package: 25kg/drum Description:White crystalline powder Manufacture Standards:E

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Specification

The 2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene, with the CAS registry number 1030825-20-7, is also known Thiophene,2-[(5-bromo-2-methylphenyl)methyl]-5-(4-fluorophenyl)-.This chemical's molecular formula is C18H14BrFS and molecular weight is 361.27 .It belongs to the product Organic matters.What's more,Its systematic name is 2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene.

Physical properties about 2-(5-Bromo-2-methylbenzyl)-5-(4-fluorophenyl)thiophene are: (1)ACD/LogP: 6.93±0.52; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.94; (4)ACD/LogD (pH 7.4): 6.94; (5)ACD/BCF (pH 5.5): 109720.70; (6)ACD/BCF (pH 7.4): 109720.70; (7)ACD/KOC (pH 5.5): 141064.20; (8)ACD/KOC (pH 7.4): 141064.20; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Index of Refraction: 1.617; (13)Molar Refractivity: 91.1±0.3 cm3; (14)Molar Volume: 260.3±3.0 cm3; (15)Polarizability: 36.1±0.5 10-24cm3; (16)Surface Tension: 43.9±3.0 dyne/cm; (17)Density: 1.4±0.1 g/cm3 ; (18)Flash Point: 218.9±27.3 °C; (19)Enthalpy of Vaporization: 66.8±3.0 kJ/mol; (20)Boiling Point: 438.3±40.0 °C at 760 mmHg; (21)Vapour Pressure: 0.0±1.0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)Br;
(2)Std. InChI:InChI=1S/C18H14BrFS/c1-12-2-5-15(19)10-14(12)11-17-8-9-18(21-17)13-3-6-16(20)7-4-13/h2-10H,11H2,1H3;
(3)Std. InChIKey:VLRIERSBZHUCOW-UHFFFAOYSA-N.