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[ CAS No. 64-20-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 64-20-0
Chemical Structure| 64-20-0
Structure of 64-20-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 64-20-0 ]

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Product Details of [ 64-20-0 ]

CAS No. :64-20-0 MDL No. :MFCD00011626
Formula : C4H12BrN Boiling Point : No data available
Linear Structure Formula :- InChI Key :DDFYFBUWEBINLX-UHFFFAOYSA-M
M.W : 154.05 Pubchem ID :66137
Synonyms :

Calculated chemistry of [ 64-20-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.64
TPSA : 0.0 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.06
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : -2.67
Log Po/w (MLOGP) : -2.34
Log Po/w (SILICOS-IT) : -0.51
Consensus Log Po/w : -1.27

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.58
Solubility : 4.03 mg/ml ; 0.0261 mol/l
Class : Very soluble
Log S (Ali) : -0.85
Solubility : 21.8 mg/ml ; 0.142 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.35
Solubility : 6.88 mg/ml ; 0.0447 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.32

Safety of [ 64-20-0 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H300 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 64-20-0 ]

* 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 [ 64-20-0 ]

[ 64-20-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 3209-22-1 ]
  • [ 64-20-0 ]
  • [ 2106-49-2 ]
YieldReaction ConditionsOperation in experiment
With potassium fluoride; 12. 202 g (1.1 mol) of 2,3-dichloronitrobenzene were reacted with 56 g (1.0 mol) of potassium fluoride and 10 g of tetramethylammonium bromide at 180 C. After 19 h, the conversion was over 70% (GC) with the formation of 3-chloro-2-fluoronitrobenzene.
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