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[ CAS No. 2367-80-8 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2367-80-8
Chemical Structure| 2367-80-8
Chemical Structure| 2367-80-8
Structure of 2367-80-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2367-80-8 ]

CAS No. :2367-80-8 MDL No. :MFCD06658263
Formula : C6H2Cl2F2 Boiling Point : -
Linear Structure Formula :- InChI Key :XPBKEVCFKWTLHO-UHFFFAOYSA-N
M.W :182.98 Pubchem ID :137560
Synonyms :

Calculated chemistry of [ 2367-80-8 ]

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 : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 2367-80-8 ]

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 [ 2367-80-8 ]

* 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 [ 2367-80-8 ]

[ 2367-80-8 ] Synthesis Path-Downstream   1~3

  • 3
  • 2,5-difluoro-4,6-dichloroaniline [ No CAS ]
  • [ 2367-80-8 ]
YieldReaction ConditionsOperation in experiment
49.5% With isopentyl nitrite; In N,N-dimethyl-formamide; at 50 - 65℃; add 1600 g to the reaction vessel2,5-difluoro-4,6-dichloroaniline,6800 mL DMF,Temperature control to 50 -65 C,Slowly add 1780 g with stirringIsoamyl nitrite,During the joining process,Do not exceed 65 C,After the addition,Keep the reaction for a while,GC tracking,Until the end of the reaction.After the reaction,Let it cool,Add 1,2-dichloroethane,Add water,Liquid separation,After the oil phase is washed,Dissemination,Then the oil phase is steamed,dry,Obtaining a yellow oily liquid2,5-difluoro-1,3-dichlorobenzene 729 g,The yield is 49.5 %,The purity is 98%.
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