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[ CAS No. 653-37-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 653-37-2
Chemical Structure| 653-37-2
Structure of 653-37-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 653-37-2 ]

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Product Citations

Product Details of [ 653-37-2 ]

CAS No. :653-37-2 MDL No. :MFCD00003303
Formula : C7HF5O Boiling Point : -
Linear Structure Formula :(C6F5)CHO InChI Key :QJXCFMJTJYCLFG-UHFFFAOYSA-N
M.W : 196.07 Pubchem ID :69558
Synonyms :

Calculated chemistry of [ 653-37-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 31.62
TPSA : 17.07 ?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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.16
Log Po/w (XLOGP3) : 1.89
Log Po/w (WLOGP) : 4.3
Log Po/w (MLOGP) : 3.59
Log Po/w (SILICOS-IT) : 4.13
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.59 mg/ml ; 0.00301 mol/l
Class : Soluble
Log S (Ali) : -1.87
Solubility : 2.64 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0352 mg/ml ; 0.000179 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.31

Safety of [ 653-37-2 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P273-P301+P310-P305+P351+P338 UN#:2810
Hazard Statements:H301-H315-H319-H411 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 653-37-2 ]

* 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 [ 653-37-2 ]

[ 653-37-2 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 653-37-2 ]
  • [ 2002-92-8 ]
  • 2
  • [ 653-37-2 ]
  • [ 5216-17-1 ]
  • 3
  • [ 653-37-2 ]
  • [ 652-34-6 ]
  • 4
  • [ 653-37-2 ]
  • [ 15862-94-9 ]
  • [ 1584706-28-4 ]
YieldReaction ConditionsOperation in experiment
25% General procedure: All materials were dried for one day at 120 C. Chloride and carbonyl derivatives were introduced into a Schlenk of 30 mL. Products were put in vacuo, then under nitrogen. An appropriate volume of anhydrous DMF was added after 10 min of nitrogen bubbling. The solution was vigorously stirred for 20 min at -20 C. TDAE was added slowly under inert atmosphere. The reaction was stirred for one hour. The second reaction phase was performed at rt or at temperature according to procedure of synthesis. The reaction was hydrolysed with distilled water after TLC analysis clearly showed that the chloride 1 had been totally consumed. The aqueous solution was extracted with dichloromethane and the combined organic layers washed with brine then dried on MgSO4.
  • 5
  • [ 653-37-2 ]
  • [ 36997-31-6 ]
  • C30H9F15N6O3 [ No CAS ]
  • 6
  • [ 653-37-2 ]
  • [ 475250-52-3 ]
  • 2-(4-methoxyphenyl)-1-(perfluorophenyl)ethan-1-ol [ No CAS ]
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