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[ CAS No. 56961-76-3 ] {[proInfo.proName]}

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Chemical Structure| 56961-76-3
Chemical Structure| 56961-76-3
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Quality Control of [ 56961-76-3 ]

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Product Details of [ 56961-76-3 ]

CAS No. :56961-76-3 MDL No. :MFCD18400105
Formula : C7H3Cl3O Boiling Point : -
Linear Structure Formula :- InChI Key :GHMOHPITLLRUAC-UHFFFAOYSA-N
M.W : 209.46 Pubchem ID :14118321
Synonyms :

Calculated chemistry of [ 56961-76-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.86
TPSA : 17.07 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) : -5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 3.39
Log Po/w (WLOGP) : 3.46
Log Po/w (MLOGP) : 3.2
Log Po/w (SILICOS-IT) : 3.9
Consensus Log Po/w : 3.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.61
Solubility : 0.0512 mg/ml ; 0.000244 mol/l
Class : Soluble
Log S (Ali) : -3.43
Solubility : 0.0783 mg/ml ; 0.000374 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.2
Solubility : 0.0132 mg/ml ; 0.0000631 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 56961-76-3 ]

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

Application In Synthesis of [ 56961-76-3 ]

* 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 [ 56961-76-3 ]

[ 56961-76-3 ] Synthesis Path-Downstream   1~16

  • 1
  • [ 56961-76-3 ]
  • [ 704899-62-7 ]
  • 2
  • [ 56961-76-3 ]
  • [ 51-39-8 ]
  • 3
  • [ 56961-76-3 ]
  • bis-(3,4,5-trichloro-benzylidene)-hydrazine [ No CAS ]
  • 4
  • [ 62909-66-4 ]
  • [ 56961-76-3 ]
  • 6
  • [ 56961-76-3 ]
  • [ 7697-37-2 ]
  • [ 704899-62-7 ]
  • 8
  • [ 56961-76-3 ]
  • alkaline permanganate [ No CAS ]
  • [ 51-39-8 ]
  • 9
  • [ 56961-76-3 ]
  • C7H4Cl3NO [ No CAS ]
  • 11
  • [ 56961-76-3 ]
  • [ 860563-47-9 ]
  • 13
  • [ 56961-76-3 ]
  • [ 133327-16-9 ]
  • 14
  • [ 56961-76-3 ]
  • [ 74-88-4 ]
  • 1-(3,4,5-trichlorophenyl)ethanol [ No CAS ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; ammonium chloride; magnesium; i) To a suspension of magnesium turnings (0.55 g.) in dry ether (20 ml.) was added dropwise a solution of methyl iodide (3 g.) in dry ether (10 ml.) at such a rate that the reaction refluxed. After the addition was complete, <strong>[56961-76-3]3,4,5-trichlorobenzaldehyde</strong> (see Process B) (4 g.) was added in dry ether (10 ml.) at a rate that maintained reflux. The reaction was stirred overnight. Saturated ammonium chloride solution was added, followed by dilute hydrochloric acid. The organic layer was separated, dried over anhydrous magnesium sulphate and evaporated to give 1-(3,4,5-trichlorophenyl)ethanol. Nuclear Magnetic Resonance Spectrum (NMR) was as follows; 1.2, 3H, d; 4.2, 1H, s; 4.8, 1H, m; 7.3, 2H, s.
  • 15
  • [ 120530-42-9 ]
  • [ 56961-76-3 ]
  • [ 59664-42-5 ]
YieldReaction ConditionsOperation in experiment
By analogous methodology 3,4,5-trichlorobenzaldehyde and 2,4-bistrifluoromethylbenzaldehyde were prepared from ethyl 3,4,5-trichlorobenzoate (Reference: S. Chiavarelli Gazz. chim. ital., 1955, 85, 1405) and 2,4-bistrifluoromethylbenzoic acid (supplied by Yarsley Chemical Company).
  • 16
  • [ 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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Technical Information

• Alkyl Halide Occurrence • Barbier Coupling Reaction • Baylis-Hillman Reaction • Benzylic Oxidation • Birch Reduction • Blanc Chloromethylation • Bucherer-Bergs Reaction • Clemmensen Reduction • Complex Metal Hydride Reductions • Corey-Chaykovsky Reaction • Corey-Fuchs Reaction • Fischer Indole Synthesis • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Hantzsch Dihydropyridine Synthesis • Henry Nitroaldol Reaction • Hiyama Cross-Coupling Reaction • Horner-Wadsworth-Emmons Reaction • Hydride Reductions • Hydrogenolysis of Benzyl Ether • Julia-Kocienski Olefination • Kinetics of Alkyl Halides • Knoevenagel Condensation • Kumada Cross-Coupling Reaction • Leuckart-Wallach Reaction • McMurry Coupling • Meerwein-Ponndorf-Verley Reduction • Mukaiyama Aldol Reaction • Nozaki-Hiyama-Kishi Reaction • Passerini Reaction • Paternò-Büchi Reaction • Petasis Reaction • Pictet-Spengler Tetrahydroisoquinoline Synthesis • Preparation of Aldehydes and Ketones • Preparation of Alkylbenzene • Preparation of Amines • Prins Reaction • Reactions of Aldehydes and Ketones • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reformatsky Reaction • Schlosser Modification of the Wittig Reaction • Schmidt Reaction • Stetter Reaction • Stille Coupling • Stobbe Condensation • Substitution and Elimination Reactions of Alkyl Halides • Suzuki Coupling • Tebbe Olefination • Ugi Reaction • Vilsmeier-Haack Reaction • Wittig Reaction • Wolff-Kishner Reduction
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