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[ CAS No. 2253-30-7 ] {[proInfo.proName]}

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Chemical Structure| 2253-30-7
Chemical Structure| 2253-30-7
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Product Details of [ 2253-30-7 ]

CAS No. :2253-30-7 MDL No. :MFCD11226309
Formula : C6H2Cl2F2 Boiling Point : -
Linear Structure Formula :- InChI Key :VEAMVMLHBNGAQB-UHFFFAOYSA-N
M.W : 182.98 Pubchem ID :10954177
Synonyms :

Calculated chemistry of [ 2253-30-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.38
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -5.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 3.38
Log Po/w (WLOGP) : 4.11
Log Po/w (MLOGP) : 4.33
Log Po/w (SILICOS-IT) : 3.98
Consensus Log Po/w : 3.58

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0518 mg/ml ; 0.000283 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.16 mg/ml ; 0.000874 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.19
Solubility : 0.0119 mg/ml ; 0.0000649 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 2253-30-7 ]

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 [ 2253-30-7 ]

* 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 [ 2253-30-7 ]

[ 2253-30-7 ] Synthesis Path-Downstream   1~21

  • 1
  • [ 327-92-4 ]
  • [ 2253-30-7 ]
YieldReaction ConditionsOperation in experiment
With chlorine at 200℃;
  • 2
  • [ 2253-30-7 ]
  • [ 827-10-1 ]
YieldReaction ConditionsOperation in experiment
With aluminum tri-bromide; sulfuric acid; sulfur trioxide; bromine
  • 3
  • [ 2253-30-7 ]
  • [ 1977-85-1 ]
YieldReaction ConditionsOperation in experiment
With nitric acid
  • 4
  • [ 26120-89-8 ]
  • [ 2253-30-7 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride at 240 - 250℃;
Multi-step reaction with 3 steps 1: KF / 240 - 250 °C 2: ClSO3H 3: Cl2, CCl4 / Irradiation
YieldReaction ConditionsOperation in experiment
Rk. mit 99percentig. HNO3, 60-70grad --> 3,5-Difluor-2,6-dichlor-1-nitro-benzol;
YieldReaction ConditionsOperation in experiment
1,3-Difluor-4,6-dinitro-benzol, Cl2, 210-215grad;
1,2,4,5-Tetrachlor-benzol, KF (450-460grad);
  • 8
  • [ 2253-30-7 ]
  • [ 679836-61-4 ]
YieldReaction ConditionsOperation in experiment
97% Stage #1: 1,3-dichloro-4,6-difluorobenzene With lithium diisopropyl amide In tetrahydrofuran at -78℃; for 45h; Stage #2: With iodine In tetrahydrofuran at -78 - 20℃;
  • 9
  • [ 679836-61-4 ]
  • [ 2253-30-7 ]
YieldReaction ConditionsOperation in experiment
With 1-thiopropane; sodium hydride In dimethyl sulfoxide at 90℃; for 48h;
  • 10
  • [ 1435-44-5 ]
  • [ 2253-30-7 ]
  • 11
  • [ 2253-30-7 ]
  • [ 369-57-3 ]
  • (3,5-dichloro-2,6-difluoro-phenyl)-phenyl-diazene [ No CAS ]
YieldReaction ConditionsOperation in experiment
65% With n-butyllithium; diisopropylamine In tetrahydrofuran at -78 - 20℃;
  • 12
  • [ 2253-30-7 ]
  • [ 1198-56-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: Br2, SO3/H2SO4, AlBr3 2: Cl2 / Irradiation
  • 13
  • [ 3782-66-9 ]
  • [ 2253-30-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: ClSO3H 2: Cl2, CCl4 / Irradiation
  • 14
  • [ 1481-68-1 ]
  • [ 2253-30-7 ]
YieldReaction ConditionsOperation in experiment
With chlorine; EXAMPLE 2 Preparation of 1,3-dichloro-4,6-difluorobenzene 3 kg (15.5 mol) of iron-free, dry <strong>[1481-68-1]5-chloro-2,4-difluoronitrobenzene</strong> are introduced into a 2 l four-necked flask with stirrer, dropping funnel and gas inlet tube and, on top, a column with reflux condenser. After heating the reaction solution to 200° C., chlorine is passed through the solution at a rate of 15 l/h. After 4-6 hours, the solution begins to boil, and after a further 2-4 hours the 1,3-dichloro-4,6-difluorobenzene which is formed can be taken off at the head of the column.
At the same time, fresh <strong>[1481-68-1]5-chloro-2,4-difluoronitrobenzene</strong> is added to the reaction in accordance with the quantity of product removed. The yields of 1,3-dichloro-4,6-difluorobenzene are over 90percent of theory, based on reacted <strong>[1481-68-1]5-chloro-2,4-difluoronitrobenzene</strong>.
  • 15
  • [ 2253-30-7 ]
  • [ 54540-58-8 ]
  • 1,5-dichloro-3-[4-chloro-1-(4-fluorophenyl)butyl]-2,4-difluorobenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% Stage #1: 1-(4-chlorobutyl)-4-fluorobenzene With copper(I) bromide dimethylsulfide complex; 2-((2,4,6-trimethylphenyl)amino)-4-((2,4,6-trimethylphenyl)imino)-2-pentene; sodium t-butanolate In benzene for 0.5h; Glovebox; Stage #2: 1,3-dichloro-4,6-difluorobenzene With di-tert-butyl peroxide In benzene at 80℃; for 15h; Glovebox;
  • 16
  • [ 2253-30-7 ]
  • trans-2,2,2-trichloroethyl [3-(3,5-dichloro-2,6-difluorophenyl)indan-1-yl]sulfamate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: 2-((2,4,6-trimethylphenyl)amino)-4-((2,4,6-trimethylphenyl)imino)-2-pentene; copper(I) bromide dimethylsulfide complex; sodium t-butanolate / benzene / 0.5 h / Glovebox 1.2: 15 h / 80 °C / Glovebox 2.1: manganese (III) perchlorophthalocyanine chloride; silver hexafluoroantimonate / benzene / 15 h / 40 °C / Molecular sieve; Glovebox
  • 17
  • [ 496-11-7 ]
  • [ 2253-30-7 ]
  • 1-(3,5-dichloro-2,6-difluorophenyl)indane [ No CAS ]
YieldReaction ConditionsOperation in experiment
69% Stage #1: INDANE With copper(I) bromide dimethylsulfide complex; 2-((2,4,6-trimethylphenyl)amino)-4-((2,4,6-trimethylphenyl)imino)-2-pentene; sodium t-butanolate In benzene for 0.5h; Glovebox; Stage #2: 1,3-dichloro-4,6-difluorobenzene With di-tert-butyl peroxide In benzene at 80℃; for 15h; Glovebox;
  • 18
  • [ 291-64-5 ]
  • [ 2253-30-7 ]
  • 1-cycloheptyl-3,5-dichloro-2,6-difluorobenzene [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% Stage #1: cycloheptane With copper(I) bromide dimethylsulfide complex; 2-((2,4,6-trimethylphenyl)amino)-4-((2,4,6-trimethylphenyl)imino)-2-pentene; sodium t-butanolate In benzene for 0.5h; Glovebox; Stage #2: 1,3-dichloro-4,6-difluorobenzene With di-tert-butyl peroxide In benzene at 80℃; for 24h; Glovebox; regioselective reaction;
  • 19
  • [ 2253-30-7 ]
  • [ 62791-22-4 ]
  • C18H24Cl2F2OSi [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: tert-butyl(cyclohex-1-en-1-yloxy)dimethylsilane With copper(I) bromide dimethylsulfide complex; 2-((2,4,6-trimethylphenyl)amino)-4-((2,4,6-trimethylphenyl)imino)-2-pentene; sodium t-butanolate In benzene for 0.166667h; Sealed tube; Glovebox; Stage #2: 1,3-dichloro-4,6-difluorobenzene With di-tert-butyl peroxide In benzene at 60℃; for 12h; Sealed tube; regioselective reaction;
  • 20
  • [ 2253-30-7 ]
  • [ 62791-22-4 ]
  • 3-(3,5-dichloro-2,6-difluorophenyl)cyclohexan-1-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1.1: sodium t-butanolate; copper(I) bromide dimethylsulfide complex; 2-((2,4,6-trimethylphenyl)amino)-4-((2,4,6-trimethylphenyl)imino)-2-pentene / benzene / 0.17 h / Sealed tube; Glovebox 1.2: 12 h / 60 °C / Sealed tube 2.1: chloro-trimethyl-silane; potassium fluoride dihydrate / acetonitrile / 2 h / 20 °C
  • 21
  • [ 2253-30-7 ]
  • N-(tert-butyl)-N-fluoro-2-methylbenzamide [ No CAS ]
  • N-(tert-butyl)-2-(3,5-dichloro-2,6-difluorobenzyl)benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% With 4,4'-bipyridine; [copper(II)(trifluoroacetylacetonate)2]; sodium t-butanolate at 70℃; for 24h; Inert atmosphere;
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