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[ CAS No. 83846-48-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 83846-48-4
Chemical Structure| 83846-48-4
Structure of 83846-48-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 83846-48-4 ]

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Product Details of [ 83846-48-4 ]

CAS No. :83846-48-4 MDL No. :MFCD00040872
Formula : C7H6ClI Boiling Point : -
Linear Structure Formula :- InChI Key :PJYASWQMTNNSSL-UHFFFAOYSA-N
M.W : 252.48 Pubchem ID :2801329
Synonyms :

Calculated chemistry of [ 83846-48-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.13
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.44
Log Po/w (XLOGP3) : 4.15
Log Po/w (WLOGP) : 3.25
Log Po/w (MLOGP) : 4.1
Log Po/w (SILICOS-IT) : 3.91
Consensus Log Po/w : 3.57

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.51
Solubility : 0.00774 mg/ml ; 0.0000307 mol/l
Class : Moderately soluble
Log S (Ali) : -3.86
Solubility : 0.035 mg/ml ; 0.000139 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.36
Solubility : 0.0111 mg/ml ; 0.0000442 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 83846-48-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 83846-48-4 ]

* 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 [ 83846-48-4 ]

[ 83846-48-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 383-62-0 ]
  • [ 83846-48-4 ]
  • [ 74483-47-9 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride;copper(I) iodide; In diethyl ether; water; N,N-dimethyl-formamide; Preparation Example 4-1 2-Chloro-4-iodotoluene(22.0 g) was dissolved in N,N-dimethylformamide (110 ml), and copper(I) iodide (49.8 g), <strong>[383-62-0]ethyl chlorodifluoroacetate</strong> (37.8 g) and potassium fluoride (15.2 g) were added. The mixture was stirred at internal temperature of 116C for 70 hr. The reaction mixture was filtered through celite. Water (11 ml) and diethyl ether (110 ml) were added to the filtrate under ice-cooling and the mixture was filtered through -celite. The filtrate was separated and the aqueous layer was extracted again with diethyl ether (110 ml). The organic layers were combined and washed with saturated brine (110 ml), dried over anhydrous magnesium sulfate, and concentrated under reduced pressure to give 2-chloro-4-trifluoromethyltoluene (23.0 g) as a brown oil. 1H-NMR(CDCl3): 2.43(3H, s), 7.34(1H, d, J=8Hz), 7.42(1H, d, J=8Hz), 7.60(1H, s).
  • 2
  • [ 383-62-0 ]
  • [ 83846-48-4 ]
  • 2-chloro-1-(3-chloro-4-methylphenyl)-2,2-difluoroethan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
84.7% A solution of 2-chloro-4-iodo-l-methylbenzene (0.561 g, 2.22 mmol) in diethyl ether (4.94 mL) at -78 C was treated with butyllithium (2.5 M in hexanes) (0.933 mL, 2.33 mmol) and stirred at -78 C for 30 min. The reaction mixture was treated with ethyl (2238) chlorodifluoroacetate (0.338 ml, 2.67 mmol), warmed slowly to 0 C, and stirred at 0 C for 1 h. The reaction mixture was quenched with saturated ammonium chloride solution at 0 C and diluted with diethyl ether and water. The organic layer was separated and washed with brine, dried over sodium sulfate, filtered, and concentrated to give the desired product (0.45 g, 84.7%) as a yellow oil that was used without further purification. LCMS for C9H7CI2F2O (M+H)+: m/z = 239.0, 241.0; Found: 239.0, 241.0.
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