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41604-19-7

Basic Information
CAS No.: 41604-19-7
Name: 4-Bromo-2-fluorobiphenyl
Article Data: 14
Cas Database
Molecular Structure:
Molecular Structure of 41604-19-7 (4-Bromo-2-fluorobiphenyl)
Formula: C12H8BrF
Molecular Weight: 251.098
Synonyms: 2-Fluoro-4-bromo biphenyl;4-Bromo-2-fluoro-1,1-biphenyl;4-Bromo-2-fluoro biphenyl;4-bromo-2-fluoro-1,1'-biphenyl;4-bromo-2-fluoro-1-phenyl-benzene;1,1'-Biphenyl, 4-bromo-2-fluoro-;2-Fluoro-4-bromo biphenyl;
EINECS: 255-453-9
Density: 1.433 g/cm3
Melting Point: 39-41 °C(lit.)
Boiling Point: 298.8 °C at 760 mmHg
Flash Point: 138.3 °C
Solubility: insoluble in water
Appearance: clear to yellow crystal
Hazard Symbols: HarmfulXn
Risk Codes: 22
Safety: 36/37/39
Transport Information: UN 3152 9/PG 2
PSA: 0.00000
LogP: 4.25520
Synthetic route
497-19-8

sodium carbonate

105931-73-5

1-bromo-3-fluoro-4-iodobenzene

98-80-6

phenylboronic acid

41604-19-7

1-bromo-3-fluoro-4-phenylbenzene

Conditions
ConditionsYield
palladium In fluorobenzene; nitrogen87%
Pd on carbon; palladium dichloride In fluorobenzene; concentrated ethanol55%
367-24-8

4-bromo-2-fluoroaniline

41604-19-7

1-bromo-3-fluoro-4-phenylbenzene

Conditions
ConditionsYield
83%
367-24-8

4-bromo-2-fluoroaniline

71-43-2

benzene

41604-19-7

1-bromo-3-fluoro-4-phenylbenzene

Conditions
ConditionsYield
With i-propyl nitrite; copper(l) chloride at 20℃; for 3h;76%
With methyl nitrite; copper(l) chloride at 43 - 50℃; for 1.83333h;75%

C12H8BF4(1-)*K(1+)

41604-19-7

1-bromo-3-fluoro-4-phenylbenzene

Conditions
ConditionsYield
With pyridinium hydrobromide perbromide In tetrahydrofuran; water at 20℃; for 0.666667h; chemoselective reaction;74%
105931-73-5

1-bromo-3-fluoro-4-iodobenzene

98-80-6

phenylboronic acid

41604-19-7

1-bromo-3-fluoro-4-phenylbenzene

Conditions
ConditionsYield
With tetrakis(triphenylphosphine) palladium(0); potassium carbonate In ethanol; toluene for 5h; Reflux;70%

C6H3BrFN2(1+)*C7H7O3S(1-)

98-80-6

phenylboronic acid

41604-19-7

1-bromo-3-fluoro-4-phenylbenzene

Conditions
ConditionsYield
With palladium diacetate In water at 20℃; for 72h; Suzuki-Miyaura Coupling; Inert atmosphere;30%
367-24-8

4-bromo-2-fluoroaniline

41604-19-7

1-bromo-3-fluoro-4-phenylbenzene

Conditions
ConditionsYield
With hydrogenchloride; sodium nitrite In methanol; water; acetic acid; benzene64.6 grams (51.5%)
With hydrogenchloride; sodium nitrite In methanol; water; acetic acid; benzene64.6 grams (51.5%)

fluoroboric acid

41604-22-2

4-bromo-2-amino-1,1'-biphenyl

41604-19-7

1-bromo-3-fluoro-4-phenylbenzene

31508-44-8

2-phenylpropionic acid methyl ester

41604-19-7

1-bromo-3-fluoro-4-phenylbenzene

methyl α-(3-fluoro-4-phenylphenyl)-α-phenylpropionate

Conditions
ConditionsYield
With tri-tert-butyl phosphine; lithium dicyclohexylamide; P(dba)2 In toluene at 20℃; for 15h;97%
41604-19-7

1-bromo-3-fluoro-4-phenylbenzene

7646-85-7

zinc(II) chloride

(2-fluoro-[1,1'-biphenyl]-4-yl)zinc chloride

Conditions
ConditionsYield
Stage #1: 1-bromo-3-fluoro-4-phenylbenzene With magnesium; lithium chloride In tetrahydrofuran at 25℃; Schlenk technique; Inert atmosphere;
Stage #2: zinc(II) chloride In tetrahydrofuran at 0 - 25℃; for 0.25h; Schlenk technique; Inert atmosphere;
96%
With magnesium; lithium chloride In tetrahydrofuran at 0℃; Inert atmosphere;
Stage #1: 1-bromo-3-fluoro-4-phenylbenzene With magnesium; lithium chloride In tetrahydrofuran at 20℃; Inert atmosphere; Schlenk technique; Heating;
Stage #2: zinc(II) chloride In tetrahydrofuran at 0 - 20℃; Inert atmosphere; Schlenk technique;
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Specification

The 2-Fluoro-4-bromo biphenyl, with the CAS registry number 41604-19-7 and EINECS registry number 255-453-9, has the systematic name of 4-bromo-2-fluoro-1-phenylbenzene. It is a kind of clear to yellow crystal, and belongs to the following product categories: Blocks; Bromides; Fluoro Compounds; Fluoro-Aromatics; Pharmaceutical intermediates; Biphenyl derivatives; Biphenyl & Diphenyl ether; Aryl; C9 to C12; Halogenated Hydrocarbons. The molecular formula of this chemical is C12H8BrF. What's more, it is usually used as medicine intermediate.

The physical properties of 2-Fluoro-4-bromo biphenyl are as following: (1)ACD/LogP: 5.38; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.38; (4)ACD/LogD (pH 7.4): 5.38; (5)ACD/BCF (pH 5.5): 7170.13; (6)ACD/BCF (pH 7.4): 7170.13; (7)ACD/KOC (pH 5.5): 20016; (8)ACD/KOC (pH 7.4): 20016; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 58.52 cm3; (15)Molar Volume: 175.1 cm3; (16)Polarizability: 23.2×10-24cm3; (17)Surface Tension: 39.2 dyne/cm; (18)Density: 1.433 g/cm3; (19)Flash Point: 138.3 °C; (20)Enthalpy of Vaporization: 51.72 kJ/mol; (21)Boiling Point: 298.8 °C at 760 mmHg; (22)Vapour Pressure: 0.0022 mmHg at 25°C.

Uses of 2-Fluoro-4-bromo biphenyl: It can react with propionyl chloride to produce 1-(4'-bromo-2'-fluoro-biphenyl-4-yl)-propan-1-one. This reaction will need reagent anhydrous aluminium chloride. The reaction time is 16 hours with ambient temperature, and the yield is about 85%.

2-Fluoro-4-bromo biphenyl can react with propionyl chloride to produce 1-(4'-bromo-2'-fluoro-biphenyl-4-yl)-propan-1-one

It is harmful if swallowed. Therefore, you had better wear suitable protective clothing, gloves and eye/face protection while dealing with this chemical.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc2cc(F)c(c1ccccc1)cc2
(2)InChI: InChI=1/C12H8BrF/c13-10-6-7-11(12(14)8-10)9-4-2-1-3-5-9/h1-8H
(3)InChIKey: HTRNHWBOBYFTQF-UHFFFAOYAH