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Chemistry
Organic Building Blocks
Aryls
2-Bromo-1-(2-bromoethyl)-4-chlorobenzene
Chemistry
Organic Building Blocks
Aryls
Bromides Chlorides Benzene Compounds

[ CAS No. 52927-98-7 ]

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 52927-98-7
Chemical Structure| 52927-98-7
Structure of 52927-98-7 * Storage: {[proInfo.prStorage]}
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For Research Only 100K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 52927-98-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 52927-98-7 ]

SDS Specification
Alternatived Products of [ 52927-98-7 ]

Product Details of [ 52927-98-7 ]

CAS No. :52927-98-7 MDL No. :MFCD22376643
Formula : C8H7Br2Cl Boiling Point : -
Linear Structure Formula :- InChI Key :ZGTQVICDUIVRAK-UHFFFAOYSA-N
M.W :298.40 Pubchem ID :21828491
Synonyms :

Calculated chemistry of [ 52927-98-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.8
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.82
Log Po/w (XLOGP3) : 4.26
Log Po/w (WLOGP) : 4.04
Log Po/w (MLOGP) : 4.67
Log Po/w (SILICOS-IT) : 4.47
Consensus Log Po/w : 4.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.65
Solubility : 0.00675 mg/ml ; 0.0000226 mol/l
Class : Moderately soluble
Log S (Ali) : -3.97
Solubility : 0.0318 mg/ml ; 0.000107 mol/l
Class : Soluble
Log S (SILICOS-IT) : -5.52
Solubility : 0.000907 mg/ml ; 0.00000304 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.0

Safety of [ 52927-98-7 ]

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

Application In Synthesis of [ 52927-98-7 ]

* 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.

  • Downstream synthetic route of [ 52927-98-7 ]

[ 52927-98-7 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 52864-57-0 ]
  • [ 52927-98-7 ]
YieldReaction ConditionsOperation in experiment
77% With carbon tetrabromide; triphenylphosphine; In dichloromethane; at 20.0℃; for 2.0h; Step 1: 2-Bromo-l-(2-bromoethyl)-4-chlorobenzene [00342] 2-(2-bromo-4-chlorophenyl)ethanol ( 1.97 g, 8.36 mmol) and carbon tetrabromide (3.61 g, 10.9 mmol) were dissolved into DCM (30.0 mL, 468 mmol), then triphenylphosphine (3.29 g, 12.5 mmol) was added at rt. The reaction was stirred at rt for 2 hrs. To the reaction mixture was added 100 mL hexane with stirring, at which point a precipitate formed that was removed by filtration. The filtrate was concentrated and purified by flash column (80g column, 100% hexane as eluent) to provide 1.92g (77%) of the title compound. NMR (400 MHz, Chloroform-d) delta 7.55 - 7.41 (s, 1 H), 7.23 - 7.15 (d, J = 8.2 Hz, 1 H), 7.13 (d, J = 8.2 Hz, 1 H), 3.49 (t, J = 7.3 Hz, 2H), 3.18 (t, J = 7.3 Hz, 2H).
Reference： [1]Patent: WO2016/4136,2016,A1 .Location in patent: Paragraph 00342
[2]Journal of Heterocyclic Chemistry,1974,vol. 11,p. 331 - 337
  • 3
  • [ 33924-45-7 ]
  • [ 52927-98-7 ]
Reference： [1]Journal of Heterocyclic Chemistry,1974,vol. 11,p. 331 - 337
  • 4
  • [ 52864-56-9 ]
  • [ 52927-98-7 ]
Reference： [1]Journal of Heterocyclic Chemistry,1974,vol. 11,p. 331 - 337
[2]Patent: WO2016/4136,2016,A1
  • 5
  • [ 52864-54-7 ]
  • [ 52927-98-7 ]
Reference： [1]Journal of Heterocyclic Chemistry,1974,vol. 11,p. 331 - 337
  • 6
  • [ 52864-55-8 ]
  • [ 52927-98-7 ]
Reference： [1]Journal of Heterocyclic Chemistry,1974,vol. 11,p. 331 - 337
  • 7
  • [ 52927-98-7 ]
  • [ 6258-60-2 ]
  • 2-bromo-4-chloro-1-{2-[(4-methoxybenzyl)sulfanyl]ethyl}benzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% With potassium carbonate; In dimethyl sulfoxide; at 20.0℃; for 72.0h; Step 2: 2-Bromo-4-chloro-l-{2-[(4-methoxybenzyl)sulfanyl]ethyl}benzene4-([2-(2-bromo-4- chlorophenyl)ethyl]sulfanyl}methyl)phenyl methyl ether [00343] To a solution of 2-biOmo- l -(2-bromoethyl)-4-chlorobenzene (2.47 g, 8.28 mmol) and p- methoxy-a-toluenethiol ( 1.3262 mL, 9.5190 mmol) in dimethyl sulfoxide (6.00 mL, 84.5 mmol) was added potassium carbonate (2.2880 g, 16.555 mmol) and the reaction was stirred at rt for 72 h. The reaction was quenched by pouring into 40ml water, the layers were separated, and the aqueous layer was extracted 2 x 15ml DCM. The combined organic layers were concentrated and purified by flash column (80g, eluent 0- 15% EtOAc in hexane for 15 min) to give 1.95g (64%) of title compound. NMR (400 MHz, Chloroform-d) delta 7.48 (s, 1 H), 7.23 - 7.13 (m, 3H), 7.06 (d, J = 8.2 Hz, 1 H), 6.80 (d, J = 8.5 Hz, 2H), 3.75 (s, 3H), 3.64 (s, 2H), 2.93 - 2.79 (t, J = 7.3 Hz, 2H), 2.65 - 2.51 (t, J = 7.3 Hz, 2H).
Reference： [1]Patent: WO2016/4136,2016,A1 .Location in patent: Paragraph 00343

Tags: 52927-98-7 synthesis path| 52927-98-7 SDS| 52927-98-7 COA| 52927-98-7 purity| 52927-98-7 application| 52927-98-7 NMR| 52927-98-7 COA| 52927-98-7 structure

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