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[ CAS No. 402-31-3 ] {[proInfo.proName]}

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Chemical Structure| 402-31-3
Chemical Structure| 402-31-3
Structure of 402-31-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 402-31-3 ]

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Product Details of [ 402-31-3 ]

CAS No. :402-31-3 MDL No. :MFCD00000392
Formula : C8H4F6 Boiling Point : -
Linear Structure Formula :- InChI Key :SJBBXFLOLUTGCW-UHFFFAOYSA-N
M.W : 214.11 Pubchem ID :223106
Synonyms :

Calculated chemistry of [ 402-31-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 2
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 36.45
TPSA : 0.0 ?2

Pharmacokinetics

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

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 3.83
Log Po/w (WLOGP) : 6.03
Log Po/w (MLOGP) : 4.39
Log Po/w (SILICOS-IT) : 3.88
Consensus Log Po/w : 4.05

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.77
Solubility : 0.0367 mg/ml ; 0.000172 mol/l
Class : Soluble
Log S (Ali) : -3.53
Solubility : 0.0638 mg/ml ; 0.000298 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0142 mg/ml ; 0.0000665 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.28

Safety of [ 402-31-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P271-P273-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P370+P378-P391-P403+P233-P403+P235-P405-P501 UN#:1993
Hazard Statements:H225-H315-H319-H335-H411 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 402-31-3 ]

* 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 [ 402-31-3 ]

[ 402-31-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 402-31-3 ]
  • [ 328-72-3 ]
YieldReaction ConditionsOperation in experiment
With chlorosulfonic acid; iodine; chlorine; EXAMPLE 3 STR6 130 parts of chlorosulfonic acid are introduced, at room temperature, into a reaction vessel, and 42.8 parts of 1,3-bis-(trifluoromethyl)-benzene and 2 parts of iodine are added. The suspension is cooled to 0 and 30 parts of chlorine are introduced in the course of 5 hours at 0 to 5. The suspension is then poured out onto ice and the organic phase is separated from the aqueous phase. The organic phase is washed neutral with ice-cold water and is dried over calcined sodium sulfate. 38 parts of 5-chloro-1,3-bis-(trifluoromethyl)-benzene, of boiling point 111 to 112, are obtained. Analysis for chlorine - calculated: 14.28%, found: 14.02%. Analysis for fluorine - calculated: 45.8%, found: 45.4%.
  • 2
  • [ 402-31-3 ]
  • [ 349-58-6 ]
  • 3
  • [ 569-51-7 ]
  • [ 402-31-3 ]
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