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[ CAS No. 21928-51-8 ] {[proInfo.proName]}

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Chemical Structure| 21928-51-8
Chemical Structure| 21928-51-8
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Product Details of [ 21928-51-8 ]

CAS No. :21928-51-8 MDL No. :MFCD00155009
Formula : C6H2BrCl3 Boiling Point : -
Linear Structure Formula :- InChI Key :VZUMVBQMJFFYRM-UHFFFAOYSA-N
M.W : 260.34 Pubchem ID :4124400
Synonyms :
Chemical Name :5-Bromo-1,2,3-trichlorobenzene

Calculated chemistry of [ 21928-51-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.17
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.5
Log Po/w (XLOGP3) : 4.62
Log Po/w (WLOGP) : 4.41
Log Po/w (MLOGP) : 4.78
Log Po/w (SILICOS-IT) : 4.46
Consensus Log Po/w : 4.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.81
Solubility : 0.00404 mg/ml ; 0.0000155 mol/l
Class : Moderately soluble
Log S (Ali) : -4.35
Solubility : 0.0118 mg/ml ; 0.0000451 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.1
Solubility : 0.00207 mg/ml ; 0.00000794 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.98

Safety of [ 21928-51-8 ]

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 [ 21928-51-8 ]

* 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 [ 21928-51-8 ]

[ 21928-51-8 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 124-38-9 ]
  • [ 21928-51-8 ]
  • [ 51-39-8 ]
  • 2
  • [ 21928-51-8 ]
  • [ 68-12-2 ]
  • [ 56961-76-3 ]
YieldReaction ConditionsOperation in experiment
99% In an oven dried, nitrogen flushed, 500 mL round-bottomed flask equipped with a pressure equalizing addition funnel, 5-bromo- 1,2,3-trichlorobenzene ( 10.0 g, 38.4 mmol) was dissolved in tetrahydrofuran ( 100 mL), and the resulting solution was cooled in an ice bath under nitrogen. /soPropyl magnesium chloride (2 M solution tetrahydrofuran, 21. 1 mL, 42.3 mmol) was added dropwise with good stirring over 15 minutes via the addition funnel . After 0.5 hours, Lambda/,N-dimethylformamide (3.72 mL, 48.0 mmol) was added to the dark solution with stirring . After an additional 0.5 hours, hydrochloric acid ( 1 N, 100 mL) was added with stirring . The layers were separated, and the organic layer was washed with brine. The combined aqueous layers were extracted with ether, and the combined organics were dried over sodium sulfate, filtered, and concentrated to afford the title compound as a white solid ( 10 : 1 mixture of title compound to 1,2,3-trichlorobenzene, 7.96 g, 99%) : NM R (CDCb) delta 9.91 (s, 1H), 7.88 (s, 2H) ; EIMS m/z 209 ( [M ]+).
99% Example 56 Preparation of 3,4,5-trichlorobenzaldehyde (C96) In an oven dried, nitrogen flushed, 500 mL round-bottomed flask equipped with a pressure equalizing addition funnel, 5-bromo-1,2,3-trichlorobenzene (10.0 g, 38.4 mmol) was dissolved in tetrahydrofuran (100 mL), and the resulting solution was cooled in an ice bath under nitrogen. isoPropyl magnesium chloride (2 M solution tetrahydrofuran, 21.1 mL, 42.3 mmol) was added dropwise with good stirring over 15 minutes via the addition funnel. After 0.5 hours, N,N-dimethylformamide (3.72 mL, 48.0 mmol) was added to the dark solution with stirring. After an additional 0.5 hours, hydrochloric acid (1 N, 100 mL) was added with stirring. The layers were separated, and the organic layer was washed with brine. The combined aqueous layers were extracted with ether, and the combined organics were dried over sodium sulfate, filtered, and concentrated to afford the title compound as a white solid (10:1 mixture of title compound to 1,2,3-trichlorobenzene, 7.96 g, 99%): 1H NMR (CDCl3) delta 9.91 (s, 1H), 7.88 (s, 2H); EIMS m/z 209 ([M]+).
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