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Chemistry
Organic Building Blocks
Aryls
2-(2-Bromo-4-fluorophenyl)acetonitrile
Chemistry
Organic Building Blocks
Aryls
Bromides Fluorinated Building Blocks Carboxylic Acids Nitriles Benzene Compounds

[ CAS No. 61150-58-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 61150-58-1
Chemical Structure| 61150-58-1
Structure of 61150-58-1 * Storage: {[proInfo.prStorage]}
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* Storage: {[proInfo.prStorage]}

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Quality Control of [ 61150-58-1 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 61150-58-1 ]

SDS Specification
Alternatived Products of [ 61150-58-1 ]

Product Details of [ 61150-58-1 ]

CAS No. :61150-58-1 MDL No. :MFCD04115829
Formula : C8H5BrFN Boiling Point : -
Linear Structure Formula :- InChI Key :OITVZXQQQFKXIP-UHFFFAOYSA-N
M.W : 214.03 Pubchem ID :826392
Synonyms :

Calculated chemistry of [ 61150-58-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.62
TPSA : 23.79 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.92 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.91
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 3.07
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 2.7

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.0
Solubility : 0.215 mg/ml ; 0.00101 mol/l
Class : Soluble
Log S (Ali) : -2.51
Solubility : 0.661 mg/ml ; 0.00309 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0202 mg/ml ; 0.0000942 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.49

Safety of [ 61150-58-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 61150-58-1 ]

* 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 [ 61150-58-1 ]
  • Downstream synthetic route of [ 61150-58-1 ]

[ 61150-58-1 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 61150-57-0 ]
  • [ 61150-58-1 ]
Reference： [1] Angewandte Chemie - International Edition, 2014, vol. 53, # 21, p. 5444 - 5448[2] Angew. Chem., 2014, vol. 126, # 21, p. 5548 - 5552,5
[3] Journal of the American Chemical Society, 2018, vol. 140, # 20, p. 6203 - 6207
[4] Organic Letters, 2018, vol. 20, # 14, p. 4223 - 4226
  • 2
  • [ 61150-57-0 ]
  • [ 333-20-0 ]
  • [ 61150-58-1 ]
Reference： [1] Chemistry Letters, 2018, vol. 47, # 7, p. 868 - 871
  • 3
  • [ 1422-53-3 ]
  • [ 61150-58-1 ]
Reference： [1] Collection of Czechoslovak Chemical Communications, 1977, vol. 42, # 10, p. 3079 - 3093
[2] Synlett, 2011, # 17, p. 2525 - 2528
  • 4
  • [ 61150-57-0 ]
  • [ 143-33-9 ]
  • [ 61150-58-1 ]
Reference： [1] Collection of Czechoslovak Chemical Communications, 1977, vol. 42, # 10, p. 3079 - 3093
  • 5
  • [ 61150-58-1 ]
  • [ 61150-59-2 ]
Reference： [1] Synlett, 2011, # 17, p. 2525 - 2528
[2] Collection of Czechoslovak Chemical Communications, 1977, vol. 42, # 10, p. 3079 - 3093
[3] Journal of the American Chemical Society, 2018, vol. 140, # 20, p. 6203 - 6207
[4] Chemistry Letters, 2018, vol. 47, # 7, p. 868 - 871

Tags: 61150-58-1 synthesis path| 61150-58-1 SDS| 61150-58-1 COA| 61150-58-1 purity| 61150-58-1 application| 61150-58-1 NMR| 61150-58-1 COA| 61150-58-1 structure

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