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[ CAS No. 36556-56-6 ] {[proInfo.proName]}

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Chemical Structure| 36556-56-6
Chemical Structure| 36556-56-6
Structure of 36556-56-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 36556-56-6 ]

CAS No. :36556-56-6 MDL No. :MFCD00142892
Formula : C6H4ClF2N Boiling Point : No data available
Linear Structure Formula :- InChI Key :DUPRZIYJXCCXQZ-UHFFFAOYSA-N
M.W : 163.55 Pubchem ID :2734083
Synonyms :

Calculated chemistry of [ 36556-56-6 ]      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 : 1.0
Molar Refractivity : 35.77
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.42 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 2.64
Log Po/w (WLOGP) : 3.05
Log Po/w (MLOGP) : 2.94
Log Po/w (SILICOS-IT) : 2.62
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.96
Solubility : 0.179 mg/ml ; 0.00109 mol/l
Class : Soluble
Log S (Ali) : -2.84
Solubility : 0.238 mg/ml ; 0.00145 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.102 mg/ml ; 0.000627 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.48

Safety of [ 36556-56-6 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 36556-56-6 ]

* 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.

  • Upstream synthesis route of [ 36556-56-6 ]

[ 36556-56-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 367-25-9 ]
  • [ 36556-56-6 ]
YieldReaction ConditionsOperation in experiment
0.44 mol With N-chloro-succinimide In dichloromethane at 10℃; for 2 h; Reflux 0.5 mol (1.0 eq) of 2,4-difluoroaniline and 200 ml of dichloromethane were charged into a reaction flask,Stir to dissolve all,Control the internal temperature of 10 ~ 15 in 5 batches into 0.55mol (1.1eq) NCS,Feeding finished,Heated to reflux 2h,In the control,Raw material reaction is complete,Add 10percent dilute hydrochloric acid to the bottle to adjust the pH to 6-7,The organic phase is separated,Washed,Rotate to dryness to give 0.44 mol (0.88 eq) of 2,4-difluoro-5-chloroaniline.0.44 mol of 2,4-difluoro-5-chloroaniline was charged into 1.5 mol (3 eq) of 25percent dilute sulfuric acid,Stirring 0.5h,And then into which 0.75mol (1.5eq) times of sodium phosphite,Control the internal temperature of 30 ~ 35 drop 0.5mol (1eq) sodium nitrite aqueous solution,Dripping finished control kettle temperature rise per hour 4 ~ 5 ,The program temperature,Kettle temperature rose to 60 ,Insulation stirring 2h,Static stratification,The organic phase is washed with water again,For steam distillation,The distilled product was separated from the distillation column by distillation of 3,5-difluorochlorobenzene 0.41 mol (0.82 eq)Purity 99.8percent.
Reference: [1] Patent: CN106986741, 2017, A, . Location in patent: Paragraph 0017; 0018; 0019; 0020; 0021; 0022
  • 2
  • [ 36556-57-7 ]
  • [ 36556-56-6 ]
Reference: [1] Patent: US6291523, 2001, B1,
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