CAS No.898566-17-1,2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene Suppliers

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Basic Information

Molecular Structure:
CAS No.:	898566-17-1
Name:	2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene
Article Data:	11

Formula:	C₁₈H₁₄FIS
Molecular Weight:	408.278
Synonyms:	2-(4-fluorophenyl)-5-(5-iodo-2-methylbenzyl)thiophene;2-(5-iodo-2-methylbenzyl)-5-(4-fluoro-phenyl)thiophene;THI045;
EINECS:	618-312-6
Density:	1.533 g/cm³
Melting Point:	109-110 °C
Boiling Point:	450.2 °C at 760 mmHg
Flash Point:	226.1 °C
PSA:	28.24000
LogP:	6.05800

Synthetic route

: (5-(4-fluorophenyl)thiophen-2-yl)(5-iodo-2-methylphenyl)methanone

: 898566-17-1
(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

Conditions

Conditions	Yield
With triethylsilane; boron trifluoride diethyl etherate In dichloromethane; acetonitrile at 0 - 35℃;	85%
With sodium tetrahydroborate; chloro-trimethyl-silane; boron trifluoride diethyl etherate In dichloromethane; acetonitrile at 5 - 35℃; for 0.5h;	81.1%
With triethylsilane; boron trifluoride diethyl etherate In dichloromethane; acetonitrile at 0 - 28℃; Inert atmosphere;	70.3%
With aluminum (III) chloride; 1,1,3,3-Tetramethyldisiloxane In chlorobenzene at 10 - 50℃; Reagent/catalyst; Solvent; Concentration; Temperature; Industrial scale;	65.2 kg
With aluminum (III) chloride In chlorobenzene at 10 - 50℃; for 4h;	11.48 g

: 58861-48-6
2-(4-fluorophenyl)thiophene

: 108440-70-6
5-iodo-2-methylbenzoyl chloride

: 898566-17-1
(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

Conditions

Conditions	Yield
With aluminum (III) chloride Solvent; Temperature; Friedel-Crafts Acylation;	80%
Stage #1: 5-iodo-2-methylbenzoyl chloride With aluminum (III) chloride In dichloromethane at 2℃; for 0.25h; Stage #2: 2-(4-fluorophenyl)thiophene In dichloromethane at 2 - 20℃; for 2.41667h; Product distribution / selectivity;

: 1030825-20-7
2-[(5-bromo-2-methyl-phenyl)methyl]-5-(4-fluorophenyl)thiophene

: 898566-17-1
(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

Conditions

Conditions	Yield
With sodium iodide; N,N`-dimethylethylenediamine; copper(l) iodide In diethylene glycol dimethyl ether; toluene at 110℃;
With copper(l) iodide; sodium iodide; N,N`-dimethylethylenediamine In diethylene glycol dimethyl ether; toluene at 20℃; Inert atmosphere; Reflux;
With copper(l) iodide; sodium iodide; N,N`-dimethylethylenediamine In diethylene glycol dimethyl ether; toluene for 36h; Inert atmosphere; Reflux;	94.9 g

: 118-90-1
ortho-methylbenzoic acid

: 898566-17-1
(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: iodic acid / 20 °C / Molecular sieve 2: thionyl chloride 3: aluminum (III) chloride View Scheme

: 54811-38-0
5-iodo-2-methylbenzoic acid

: 898566-17-1
(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: thionyl chloride 2: aluminum (III) chloride View Scheme
Multi-step reaction with 3 steps 1: oxalyl dichloride; N,N-dimethyl-formamide / dichloromethane / 20 °C / Inert atmosphere 2: aluminum (III) chloride / dichloromethane / 7.5 h / 0 - 20 °C / Inert atmosphere 3: triethylsilane; boron trifluoride diethyl etherate / dichloromethane; acetonitrile / 0 - 28 °C / Inert atmosphere View Scheme
Multi-step reaction with 3 steps 1: N,N-dimethyl-formamide; thionyl chloride / chlorobenzene / 4 h / 65 - 70 °C / Inert atmosphere; Industrial scale 2: aluminum (III) chloride / chlorobenzene / 4 h / 50 - 55 °C / Industrial scale 3: aluminum (III) chloride; 1,1,3,3-Tetramethyldisiloxane / chlorobenzene / 10 - 50 °C / Industrial scale View Scheme
Multi-step reaction with 3 steps 1: thionyl chloride; N,N-dimethyl-formamide / chlorobenzene / 4 h / 65 - 70 °C / Inert atmosphere 2: aluminum (III) chloride / chlorobenzene / 4 h / 10 - 55 °C 3: aluminum (III) chloride / chlorobenzene / 4 h / 10 - 50 °C View Scheme

: 108440-70-6
5-iodo-2-methylbenzoyl chloride

: 898566-17-1
(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aluminum (III) chloride / dichloromethane / 7.5 h / 0 - 20 °C / Inert atmosphere 2: triethylsilane; boron trifluoride diethyl etherate / dichloromethane; acetonitrile / 0 - 28 °C / Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1: aluminum (III) chloride / chlorobenzene / 4 h / 50 - 55 °C / Industrial scale 2: aluminum (III) chloride; 1,1,3,3-Tetramethyldisiloxane / chlorobenzene / 10 - 50 °C / Industrial scale View Scheme

: 898566-17-1
(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

: (3-bromo-4, 4, 4-trifluorobutyl)benzene

: (S)-2-(4-fluorophenyl)-5-(2-methyl-5-(1,1,1-trifluoro-4-phenylbutan-2-yl)benzyl)thiophene

Conditions

Conditions	Yield
With nickel(II) bromide dimethoxyethane; manganese; (4R,4'R)-4,4'-di(heptan-4-yl)-4,4',5,5'-tetrahydro-2,2'-bioxazole; tetra-(n-butyl)ammonium iodide In tetrahydrofuran at -10℃; for 22h; Sealed tube; Inert atmosphere; enantioselective reaction;	95%

: 67-56-1
methanol

: 898566-17-1
(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

: 32469-28-6, 55515-28-1, 55515-29-2, 32384-65-9
(3R,4S,5R,6R)-3,4,5-tris((trimethylsilyl)oxy)-6-(((trimethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-one

: 1030825-21-8
(3R,4S,5S,6R)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)-2-methoxytetrahydro-2H-pyran-3,4,5-triol

Conditions

Conditions	Yield
Stage #1: (2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene) With magnesium In tetrahydrofuran at 0 - 25℃; Inert atmosphere; Stage #2: (3R,4S,5R,6R)-3,4,5-tris((trimethylsilyl)oxy)-6-(((trimethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-one In tetrahydrofuran at 0℃; Inert atmosphere; Stage #3: methanol With methanesulfonic acid In tetrahydrofuran at 20℃; Inert atmosphere;	93.3%
Stage #1: (2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene) With s-butylmagnesium chloride; lithium chloride In tetrahydrofuran at -25 - -20℃; for 1h; Inert atmosphere; Stage #2: (3R,4S,5R,6R)-3,4,5-tris((trimethylsilyl)oxy)-6-(((trimethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-one In tetrahydrofuran at -25 - -20℃; for 2h; Stage #3: methanol With methanesulfonic acid for 18h; Reagent/catalyst;	93.7%
Stage #1: (2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene) With n-butyllithium In dibutyl ether; toluene Stage #2: (3R,4S,5R,6R)-3,4,5-tris((trimethylsilyl)oxy)-6-(((trimethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-one In toluene Stage #3: methanol With methanesulfonic acid In toluene
Stage #1: (2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene) With TurboGrignard In tetrahydrofuran at -18 - -13℃; for 1h; Inert atmosphere; Large scale; Stage #2: (3R,4S,5R,6R)-3,4,5-tris((trimethylsilyl)oxy)-6-(((trimethylsilyl)oxy)methyl)tetrahydro-2H-pyran-2-one In tetrahydrofuran at -15 - -10℃; for 1h; Large scale; Stage #3: methanol With hydrogenchloride at 20℃; for 1h; Large scale;	23.5 kg

...Expand

: 19879-84-6
tetraacetyl thioglucose

: 898566-17-1
(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

: C32H33FO9S2

Conditions

Conditions	Yield
With palladium; triethylamine In tetrahydrofuran at 20℃; for 1h; Inert atmosphere;	90%

: 898566-17-1
(2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene)

: 68-12-2, 33513-42-7
N,N-dimethyl-formamide

: 3-{[5-(4-fluorophenyl)thiophen-2-yl]methyl}-4-methylbenzonitrile

Conditions

Conditions	Yield
With tert.-butylhydroperoxide; copper(II) nitrate trihydrate; water; acetic acid at 130℃; for 48h;	87%

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Specification

This chemical is called 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene, and its systematic name is thiophene, 2-(4-fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]-. With the molecular formula of C₁₈H₁₄FIS, its molecular weight is 408.27. The CAS registry number of this chemical is 898566-17-1.

Other characteristics of the 2-(4-Fluorophenyl)-5-[(5-iodo-2-methylphenyl)methyl]thiophene can be summarised as followings: (1)ACD/LogP: 7.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.19; (4)ACD/LogD (pH 7.4): 7.19; (5)ACD/BCF (pH 5.5): 172937.73; (6)ACD/BCF (pH 7.4): 172937.73; (7)ACD/KOC (pH 5.5): 195370.17; (8)ACD/KOC (pH 7.4): 195370.17; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 28.24 Å²; (13)Index of Refraction: 1.643; (14)Molar Refractivity: 96.26 cm³; (15)Molar Volume: 266.1 cm³; (16)Polarizability: 38.16×10^-24cm³; (17)Surface Tension: 46.5 dyne/cm; (18)Density: 1.533 g/cm³; (19)Flash Point: 226.1 °C; (20)Enthalpy of Vaporization: 68.18 kJ/mol; (21)Boiling Point: 450.2 °C at 760 mmHg; (22)Vapour Pressure: 7.13E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: Cc1ccc(cc1Cc2ccc(s2)c3ccc(cc3)F)I
2.InChI: InChI=1/C18H14FIS/c1-12-2-7-16(20)10-14(12)11-17-8-9-18(21-17)13-3-5-15(19)6-4-13/h2-10H,11H2,1H3
3.InChIKey: MGXZKAYHSITHMW-UHFFFAOYAY