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[ CAS No. 831-81-2 ] {[proInfo.proName]}

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Chemical Structure| 831-81-2
Chemical Structure| 831-81-2
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Quality Control of [ 831-81-2 ]

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Product Details of [ 831-81-2 ]

CAS No. :831-81-2 MDL No. :MFCD00094070
Formula : C13H11Cl Boiling Point : -
Linear Structure Formula :C6H5CH2C6H4Cl InChI Key :NPOGRKGIBGKRNI-UHFFFAOYSA-N
M.W : 202.68 Pubchem ID :13253
Synonyms :

Calculated chemistry of [ 831-81-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.08
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.91
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.38 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.72
Log Po/w (XLOGP3) : 4.45
Log Po/w (WLOGP) : 3.93
Log Po/w (MLOGP) : 4.68
Log Po/w (SILICOS-IT) : 4.54
Consensus Log Po/w : 4.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.4
Solubility : 0.00802 mg/ml ; 0.0000396 mol/l
Class : Moderately soluble
Log S (Ali) : -4.17
Solubility : 0.0137 mg/ml ; 0.0000678 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.94
Solubility : 0.000233 mg/ml ; 0.00000115 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.49

Safety of [ 831-81-2 ]

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 [ 831-81-2 ]

* 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 [ 831-81-2 ]

[ 831-81-2 ] Synthesis Path-Downstream   1~101

  • 1
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  • [ 33598-76-4 ]
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  • 7
  • C13H10Cl(1+)*Cl6Sb(1-) [ No CAS ]
  • [ 831-81-2 ]
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  • [ 75-77-4 ]
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  • [ 17964-29-3 ]
  • 10
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  • [ 134-85-0 ]
YieldReaction ConditionsOperation in experiment
98% With N-Bromosuccinimide; water; In chloroform; for 3h;Reflux; General procedure: In around-bottom flask, diarylmethanes (1.0 mmol), NBS (889.9 mg, 5.0 mmol) andwater (0 or 5.0 mmol) were dissolved in CHCl3 (4.0 mL). After refluxingfor 3 h in the air, the reaction mixture was quenched withNa2S2O3·5H2O, cooled to roomtemperature, washed with 5mL CH2Cl2, dried with MgSO4,and filtered to get clear organic solution. The solvent was removed reducedpressure by a rotary evaporator, and the resulting residue was subjected tocolumn chromatography on silica gel using co-solvent(ethyl acetate / petroleum ether, v/v) as eluent to give the correspondingdiaryllketones.
95% With oxygen; sodium t-butanolate; In dimethyl sulfoxide; at 50℃; for 5h;Sealed tube; General procedure: To a predried 5 mL round-bottom flask diarylmethane 1 (0.4 mmol), dry DMSO (1 mL), andt-BuONa (0.8 mmol) were subsequently added as soon as possible. The reaction system wassealed by a rubber septum with a needle connected to an O2 balloon, and then stirred at 50 oC for5 h. During this period, the reaction system suffered complex color changes. Then the reactionmixture was allowed to cool at room temperature, and diluted with 1 mol/L HCl to pH = 6-7,washed with ethyl acetate (20 mL × 3), dried over anhydrous Na2SO4, and filtered to get clearorganic solution. The solvent was removed reduced pressure by a rotary evaporator, and theresulting residue was subjected to column chromatography on silica gel using co-solvent (ethylacetate / petroleum ether = 1/20, v/v) as eluent to give the corresponding diarylketones.
82% With pyridine; dipotassium peroxodisulfate; oxygen; In acetonitrile; at 80℃; under 760.051 Torr; for 16h;Green chemistry; General procedure: Ethylbenzene (3a) (0.0531 g, 0.5 mmol), K2S2O8 (0.2703 g, 1.0 mmol), pyridine (0.0158 g, 0.2 mmol) and CH3CN (1.0 mL) were added to an oven-dried pressure vessel with a magnetic stir bar. Then the pressure vessel was filled with dioxygen and the reaction mixture was stirred at 80 C for 16 hours (oil bath). After the completion of the reaction, the solvent was evaporated and the reaction mixture was purified with column chromatography (eluenet: ethyl acetate/PE = 1/10) to give acetophenone (4a) (0.0535 g yield 89%).
65% With tert.-butylnitrite; oxygen; acetic acid; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In 1,1,2,2-tetrachloroethane; at 130℃; for 24h;Autoclave; General procedure: A Teflon-lines 316 L stainless steel autoclave (300 mL) equipped with magnetic stirring bar was charged with substituted diarylmethanes 1 (2 mmol), 136.2 mg DDQ (0.6 mmol, 30 mol %), 41.2 mg TBN (0.4 mmol, 20 mol %), 480 mg acetic acid (8 mmol) and 20 mL TeCA. The autoclave was closed and charged with oxygen to 0.3 MPa. Then the autoclave was placed in an oil bath, which was preheated to 130 C. The mixture was then stirred for a certain time until the reaction was completed. The autoclave was taken out from the oil bath, cooled to room temperature and carefully depressurized. The mixture was concentrated under reduced pressure and purified by column chromatography to give the desired diarylketones.
85%Chromat. With dihydrogen peroxide; trifluoroacetic acid; zinc dibromide; In 1,4-dioxane; water; at 100℃; for 16h; General procedure: In a 25 mL pressure tube, ZnBr2 (10 mol %) and a stirring bar were added. After the addition of diphenylmethane (1 mmol), trifluoroacetic acid (0.2 mL) and 1,4-dioxane (2 mL) by syringe, H2O2 (4 mmol; 30% aqueous) was added in one pot to the solution and the final solution was kept at 100 C for 16 h. Then hexadecane (100 mg) and ethyl acetate (3 mL) were injected, a part of solution was taken for GC and GC-MS analysis after properly mixed. All the products are commercially available.

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  • [ 591-50-4 ]
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  • [ 27798-38-5 ]
  • [ 82135-27-1 ]
  • 19
  • 1-<α,α-bis(ethylthio)benzyl>-4-chlorobenzene [ No CAS ]
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  • [ 134-85-0 ]
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  • [ 75-36-5 ]
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  • [ 55676-88-5 ]
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  • 1-Chloro-4-(dibromo-phenyl-methyl)-benzene [ No CAS ]
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  • [ 831-81-2 ]
  • 1,2-Diphenyl-1,2-bis-(4-chlor-phenyl)-ethan [ No CAS ]
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  • [ 108-88-3 ]
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  • 28
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  • C34H28Cl2 [ No CAS ]
  • C34H28Cl2 [ No CAS ]
  • C34H28Cl2 [ No CAS ]
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  • 34
  • [ 5329-51-1 ]
  • [ 10034-85-2 ]
  • [ 134-85-0 ]
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  • 37
  • 4-chloro-diphenylcarbinol [ No CAS ]
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  • [ 119-56-2 ]
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  • [ 64-19-7 ]
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  • P2O5 [ No CAS ]
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  • 43
  • [ 29540-84-9 ]
  • potassium benzyltrifluoroborate [ No CAS ]
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  • [ 78358-09-5 ]
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  • 47
  • [ 104-83-6 ]
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YieldReaction ConditionsOperation in experiment
86% With potassium carbonate; sodium chloride; palladium dichloride; cucurbituril; In ethanol; water; at 90℃; for 1h;Inert atmosphere; General procedure: A round-bottomed flask equipped with a condenser was charged with benzyl chloride (0.5 mmol), arylboronic acid (0.6 mmol), base (0.75 mmol), Pd(II) catalyst (3 mol%) and the mixture was stirred in 5 mL of solvent at 90 C for the required time. After completion, the reaction mixture was diluted with ether (10 mL), water (10 mL) and extracted with ether (3 ×10 mL). The combined extract was dried over MgSO4. After evaporation of the solvent under reduced pressure, the residue was purified by column chromatography to obtain the desired products.
85% With potassium carbonate; N,N-dimethyl-formamide; palladium dichloride; In water; at 90℃; for 1h; General procedure: A round-bottomed flask equipped with a condenser was charged with benzyl chloride (0.5 mmol), aryl boronic acid (0.6 mmol), base (1.0 mmol), PdCl2 (1.0 mol%) and the mixture was stirred in 5 mL of solvent at 90 C for the required time. After completion, the reaction mixture was diluted with ether (10 mL), water (10 mL) and extracted with ether (3 × 10 mL). The combined extract was dried over anhydrous Na2SO4. After evaporation of the solvent under reduced pressure, the residue was purified by column chromatography to obtain the desired products.
  • 48
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  • benzyl 6-nitrobenzothiazol-2-yl carbonate [ No CAS ]
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  • [ 29921-41-3 ]
  • 51
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  • [ 100-51-6 ]
  • [ 831-81-2 ]
  • [ 29921-41-3 ]
YieldReaction ConditionsOperation in experiment
With triphenylphosphine ditriflate; In dichloromethane; at 20℃; for 2h; General procedure: To a solution of Ph3PO (0.33 g, 1.2 mmol) in CH2Cl2 (1 mL), Tf2O (0.2 mL, 1.2 mmol) was added at 0 C and the solution was stirred for 15 min at room temperature. Then, arene (1 mmol) and benzyl alcohol (1 mmol) were added to the reaction mixture and the mixture was stirred for the appropriate time shown in Table 1 and Table 2. Upon completion of the reaction, the organic solvent was evaporated and the crude product was purified by column chromatography using n-hexane as eluent to give the diarylmethane. In the case of 4-nitrobenzyl alcohol, EtOAc/n-hexane (1:9) was used as the eluent.
  • 52
  • (4-chlorophenyl)methyl methyl carbonate [ No CAS ]
  • [ 98-80-6 ]
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  • 53
  • [ 140-11-4 ]
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  • 55
  • [ 831-81-2 ]
  • [ 109-64-8 ]
  • 1-(4-Bromo-1-phenyl-butyl)-4-chloro-benzene [ No CAS ]
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  • [ 95458-82-5 ]
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  • VUF 5859 [ No CAS ]
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  • polymer-supported N-benzyloxy-2-nitrobenzenesulfonamide [ No CAS ]
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  • 1-[4-(4-Chloro-benzyl)-phenyl]-3-[4-(4-fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-ol [ No CAS ]
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  • 1-[4-(4-Chloro-benzyl)-phenyl]-3-[4-(4-chloro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-ol [ No CAS ]
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  • 3-[4-(3-trifluoro-methyl-phenyl)-1,2,3,6-tetrahydro-1-pyridyl]-1-[4-(4-chloro-benzyl)-phenyl]-1-propanol [ No CAS ]
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  • 1-[4-(4-Chloro-benzyl)-phenyl]-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-propan-1-one; hydrochloride [ No CAS ]
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  • 1-[4-(4-Chloro-benzyl)-phenyl]-3-[4-(4-fluoro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one; hydrochloride [ No CAS ]
  • 72
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  • 1-[4-(4-Chloro-benzyl)-phenyl]-3-[4-(4-chloro-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one; hydrochloride [ No CAS ]
  • 73
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  • 1-[4-(4-Chloro-benzyl)-phenyl]-3-[4-(3-trifluoromethyl-phenyl)-3,6-dihydro-2H-pyridin-1-yl]-propan-1-one; hydrochloride [ No CAS ]
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  • 83
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  • [ 199620-14-9 ]
  • pentacarbonyl[p-chlorophenyl(phenyl)vinylidene]chromium [ No CAS ]
  • 84
  • [ 14040-11-0 ]
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  • pentacarbonyl[p-chlorophenyl(phenyl)vinylidene]tungsten [ No CAS ]
  • 85
  • [ 960-16-7 ]
  • (4-chlorophenyl)methyl methyl carbonate [ No CAS ]
  • [ 831-81-2 ]
  • 86
  • [ 104-83-6 ]
  • potassium phenyltrifluoborate [ No CAS ]
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  • 91
  • [ 831-81-2 ]
  • [ 536-74-3 ]
  • (3-(4-chlorophenyl)prop-1-yne-1,3-diyl)dibenzene [ No CAS ]
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  • [ 16635-23-7 ]
  • [ 622-95-7 ]
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  • [ 51-17-2 ]
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  • [ 1352918-92-3 ]
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  • 99
  • [ 3012-37-1 ]
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  • 100
  • [ 831-81-2 ]
  • pentacarbonyl(3-tert-butoxy-6-chloro-8a-phenylbicyclo[5.3.0]deca-2,3a,5,7-tetraenylidene)tungsten [ No CAS ]
  • pentacarbonyl(3-tert-butoxy-8a-p-chlorophenylbicyclo[5.3.0]deca-2,3a,5,7-tetraenylidene)tungsten [ No CAS ]
  • 101
  • [ 831-81-2 ]
  • pentacarbonyl(3-adamantyloxy-8a-p-chlorophenylbicyclo[5.3.0]deca-2,3a,5,7-tetraenylidene)tungsten [ No CAS ]
  • pentacarbonyl(3-adamantyloxy-6-chloro-8a-phenylbicyclo[5.3.0]deca-2,3a,5,7-tetraenylidene)tungsten [ No CAS ]
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