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Organic Light-Emitting Diode (OLED) Materials
4-Bromo-2-fluoro-1,1'-biphenyl
Material Science
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Electronic Materials
Organic Building Blocks
Organic Light-Emitting Diode (OLED) Materials
Benzene Compounds

[ CAS No. 41604-19-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 41604-19-7
Chemical Structure| 41604-19-7
Chemical Structure| 41604-19-7
Structure of 41604-19-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 41604-19-7 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification
Alternatived Products of [ 41604-19-7 ]

Product Details of [ 41604-19-7 ]

CAS No. :41604-19-7 MDL No. :MFCD00051716
Formula : C12H8BrF Boiling Point : -
Linear Structure Formula :- InChI Key :HTRNHWBOBYFTQF-UHFFFAOYSA-N
M.W : 251.09 Pubchem ID :521063
Synonyms :

Calculated chemistry of [ 41604-19-7 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.54
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 4.7
Log Po/w (WLOGP) : 4.68
Log Po/w (MLOGP) : 4.95
Log Po/w (SILICOS-IT) : 4.62
Consensus Log Po/w : 4.34

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.93
Solubility : 0.00298 mg/ml ; 0.0000119 mol/l
Class : Moderately soluble
Log S (Ali) : -4.43
Solubility : 0.00936 mg/ml ; 0.0000373 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.05
Solubility : 0.000224 mg/ml ; 0.000000891 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 41604-19-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 41604-19-7 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 41604-19-7 ]
  • Downstream synthetic route of [ 41604-19-7 ]

[ 41604-19-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 497-19-8 ]
  • [ 105931-73-5 ]
  • [ 98-80-6 ]
  • [ 41604-19-7 ]
Reference： [1] Patent: US5254776, 1993, A,
[2] Patent: US5254776, 1993, A,
  • 2
  • [ 98-80-6 ]
  • [ 41604-19-7 ]
YieldReaction ConditionsOperation in experiment
30% With palladium diacetate In water at 20℃; for 72 h; Inert atmosphere General procedure: ADT 1 (1.0 mmol) synthesized by a previously reported method,16 was mixed with benzeneboronic acid 2 (1.2 mmol, 1.2 equiv) and Pd(OAc)2 (1 molpercent) under inert atmosphere (N2). Degassed H2O(10 mL of water per 1 mmol ADT) was added under vigorous stirring.The mixture was stirred at r.t. under N2 and the progress of the reaction was monitored by TLC. The reaction was stopped when total conversion of the ADT was observed. Then the mixture was extracted with EtOAc (3 × 10 mL). The combined organic phases were washed with brine (3 × 10 mL) and dried (anhyd Na2SO4). The solvent was removed in vacuo to give the crude biphenyl, which was purified by column chromatography to give the pure product 3.
Reference： [1] Synthesis (Germany), 2017, vol. 49, # 7, p. 1680 - 1688
  • 3
  • [ 367-24-8 ]
  • [ 7439-89-6 ]
  • [ 41604-19-7 ]
YieldReaction ConditionsOperation in experiment
51.5% With hydrogenchloride; sodium nitrite In methanol; water; acetic acid; benzene (1)
sodium nitrite procedure, with water.
A solution of 96 grams (0.50 mole) of crude 4-bromo-2-fluoroaniline and 60.0 grams (1.0 mole) of glacial acetic acid in 100 ml of benzene is added dropwise over 7 hours to a mixture of 69.0 grams (1.0 mole) of sodium nitrite, 69 ml water, and 700 ml of benzene kept at 65° C.
The mixture is then allowed to stir at 65° C. overnight (12 hours) under a nitrogen atmosphere.
The cooled mixture is washed twice with 400 ml of 1 N hydrochloric acid, then heated under reflux overnight (13 hours) with 20 grams (0.36 mole) of iron powder, 250 ml of methanol, and 150 ml (1.8 moles) of concentrated hydrochloric acid.
The resultant solution is cooled and the benzene layer is washed with 490 ml of water, and evaporated at 40° C./40 mm Hg.
The resultant dark oil is distilled at 10 mm Hg pressure to obtain 64.6 grams (51.5percent) of 4-bromo-2-fluorobiphenyl as the entire distillate of boiling point mostly ~132~141° C./8 mm.
The product crystalizes on seeding.
Variations in the sodium nitrite procedure for the preparation of 4-bromo-2-fluorobiphenyl IV1 give corresponding results as shown in Table I.
51.5% With hydrogenchloride; sodium nitrite In methanol; water; acetic acid; benzene (1)
sodium nitrite procedure, with water.
A solution of 96 grams (0.50 mole) of crude 4-bromo-2-fluoroaniline and 60.0 grams (1.0 mole) of glacial acetic acid in 100 ml of benzene is added dropwise over 7 hours to a mixture of 69.0 grams (1.0 mole) of sodium nitrite, 69 ml water, and 700 ml of benzene kept at 65° C.
The mixture is then allowed to stir at 65° C. overnight (12 hours) under a nitrogen atmosphere.
The cooled mixture is washed twice with 400 ml of 1N hydrochloric acid, then heated under reflux overnight (13 hours) with 20 grams (0.36 mole) of iron powder, 250 ml of methanol, and 150 ml (1.8 moles) of concentrated hydrochloric acid.
The resultant solution is cooled and the benzene layer is washed with 490 ml of water, and evaporated at 40° C./40 mm Hg.
The resultant dark oil is distilled at 10 mm Hg pressure to obtain 64.6 grams (51.5percent) of 4-bromo-2-fluorobiphenyl as the entire distillate of boiling point mostly ~132~141° C./8 mm.
The product crystallizes on seeding.
Variations in the sodium nitrite procedure for the preparation of 4-bromo-2-fluorobiphenyl IV1 give corresponding results as shown in Table I.
Reference： [1] Patent: US4443631, 1984, A,
[2] Patent: US4518799, 1985, A,
  • 4
  • [ 367-24-8 ]
  • [ 41604-19-7 ]
Reference： [1] Patent: US4542233, 1985, A,
  • 5
  • [ 367-24-8 ]
  • [ 71-43-2 ]
  • [ 41604-19-7 ]
Reference： [1] Journal of Chemical Research, 2012, vol. 36, # 9, p. 555 - 556
[2] Organic Preparations and Procedures International, 2009, vol. 41, # 6, p. 539 - 541
  • 6
  • [ 41604-22-2 ]
  • [ 41604-19-7 ]
Reference： [1] Patent: US3959364, 1976, A,
  • 7
  • [ 41604-19-7 ]
  • [ 91503-79-6 ]
Reference： [1] Patent: CN108558651, 2018, A,
[2] Patent: CN108558651, 2018, A,
  • 8
  • [ 124-38-9 ]
  • [ 41604-19-7 ]
  • [ 137045-30-8 ]
Reference： [1] Patent: WO2008/152149, 2008, A1, . Location in patent: Page/Page column 37-38; 79
  • 9
  • [ 124-38-9 ]
  • [ 41604-19-7 ]
  • [ 584-08-7 ]
  • [ 137045-30-8 ]
Reference： [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 43, p. 13426 - 13430[2] Angew. Chem., 2017, vol. 129, p. 13611 - 13615,5

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