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[ CAS No. 400-52-2 ] {[proInfo.proName]}

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Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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3d Animation Molecule Structure of 400-52-2
Chemical Structure| 400-52-2
Chemical Structure| 400-52-2
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Quality Control of [ 400-52-2 ]

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Product Details of [ 400-52-2 ]

CAS No. :400-52-2 MDL No. :MFCD00780927
Formula : C6H9F3O2 Boiling Point : -
Linear Structure Formula :- InChI Key :UQJLSMYQBOJUGG-UHFFFAOYSA-N
M.W : 170.13 Pubchem ID :136244
Synonyms :

Calculated chemistry of [ 400-52-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.47
TPSA : 26.3 Ų

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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 2.22
Log Po/w (WLOGP) : 3.15
Log Po/w (MLOGP) : 1.79
Log Po/w (SILICOS-IT) : 1.62
Consensus Log Po/w : 2.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.1
Solubility : 1.37 mg/ml ; 0.00803 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.666 mg/ml ; 0.00392 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.66
Solubility : 3.72 mg/ml ; 0.0219 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 400-52-2 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P210-P280-P303+P361+P353-P305+P351+P338-P310 UN#:2920
Hazard Statements:H225-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 400-52-2 ]

* 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 [ 400-52-2 ]

[ 400-52-2 ] Synthesis Path-Downstream   1~34

  • 1
  • [ 400-52-2 ]
  • [ 109-89-7 ]
  • [ 360-92-9 ]
  • 3
  • [ 2923-18-4 ]
  • [ 407-25-0 ]
  • [ 75-65-0 ]
  • [ 400-52-2 ]
  • 4
  • [ 354-32-5 ]
  • [ 75-65-0 ]
  • [ 400-52-2 ]
YieldReaction ConditionsOperation in experiment
With pyridine
  • 5
  • [ 60-29-7 ]
  • [ 96-63-9 ]
  • [ 75-65-0 ]
  • [ 540-88-5 ]
  • [ 400-52-2 ]
  • 6
  • [ 507-20-0 ]
  • [ 2966-50-9 ]
  • [ 400-52-2 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran Heating;
  • 9
  • [ 400-52-2 ]
  • [ 54128-17-5 ]
  • 2-tert-Butoxy-1,1,1,3,3,3-hexafluoro-propan-2-ol anion [ No CAS ]
YieldReaction ConditionsOperation in experiment
In gas ΔH0, nucleophilic reactions of F3C- at sp2 and sp3 carbon in the gas phase, competitive reactions;
  • 10
  • [ 400-52-2 ]
  • [ 54128-17-5 ]
  • [ 75-46-7 ]
  • [ 14477-72-6 ]
  • [ 115-11-7 ]
YieldReaction ConditionsOperation in experiment
In gas ΔH0, nucleophilic reactions of F3C- at sp2 and sp3 carbon in the gas phase, competitive reactions;
  • 12
  • trans-1-t-butylperoxy-3-iodo-cyclopentane [ No CAS ]
  • [ 279-35-6 ]
  • [ 400-52-2 ]
YieldReaction ConditionsOperation in experiment
With silver trifluoroacetate In dichloromethane at -30℃; for 0.166667h;
  • 13
  • trans-1-t-butylperoxy-3-iodo-cyclopentane [ No CAS ]
  • [ 400-52-2 ]
  • [ 279-35-6 ]
YieldReaction ConditionsOperation in experiment
With silver trifluoroacetate In dichloromethane at -30℃; for 0.166667h; Title compound not separated from byproducts;
  • 14
  • 1-bromo-3-t-butylperoxycyclopentane [ No CAS ]
  • [ 400-52-2 ]
  • [ 279-35-6 ]
YieldReaction ConditionsOperation in experiment
With silver trifluoroacetate In dichloromethane at -10℃; for 0.166667h; Title compound not separated from byproducts;
  • 16
  • [ 74669-44-6 ]
  • [ 75-65-0 ]
  • [ 400-52-2 ]
YieldReaction ConditionsOperation in experiment
86% In dichloromethane at 20℃; for 3h;
  • 18
  • [ 400-52-2 ]
  • [ 69754-03-6 ]
  • [ 157767-01-6 ]
  • [ 157767-02-7 ]
YieldReaction ConditionsOperation in experiment
1: 15% 2: 65% With trifluoroacetic acid at 40℃;
  • 19
  • [ 407-25-0 ]
  • [ 75-65-0 ]
  • [ 656-90-6 ]
  • [ 79-20-9 ]
  • [ 431-47-0 ]
  • [ 400-52-2 ]
  • [ 64-19-7 ]
  • [ 67-64-1 ]
YieldReaction ConditionsOperation in experiment
With dihydrogen peroxide at 10℃;
  • 20
  • [ 75-77-4 ]
  • [ 400-52-2 ]
  • (1-<i>tert</i>-butoxy-2,2-difluoro-vinyloxy)-trimethyl-silane [ No CAS ]
  • tert-butyl 2,2-difluoro-2-trimethylsilyl acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 31 % Spectr. 2: 24 % Spectr. With tetrabutylammomium bromide; triethylamine In acetonitrile at 0℃; Electrochemical reaction; Pb cathode, C anode;
  • 21
  • [ 75-77-4 ]
  • [ 400-52-2 ]
  • tert-butyl 2,2-difluoro-2-trimethylsilyl acetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% With tetrabutylammomium bromide; triethylamine In acetonitrile at 50℃; Electrochemical reaction;
68 % Spectr. With tetrabutylammomium bromide; triethylamine In acetonitrile at 50℃; Electrochemical reaction; Pb cathode, C anode;
YieldReaction ConditionsOperation in experiment
d. Wasserstoff-Deuterium-Austausches m. Deuterotrifluoressigsaeure (20-27grad);
Solvolyse in H2O/D2O, Temp.abhaengigheit, 2grad Isotopeneffekt;
Solvolyse in H2O/D2O, k;
Konduktometr. Best. d. Rk.-geschw.-konstanten d. Rk. m. W. od. D2O bei 4,98grad;
Rk. m. Et3N -> wenig MeCONEt2, CF3CO2Et;
Rk. ueber Ammoniumverb.;
neutralen Hydrolyse in H2O, thermodynam. Parameter u. Lsgm.-Isotopen-Effekt als mechanist. Kriterien;
neutralen Hydrolyse in D2O, thermodynam. Parameter u. Lsgm.-Isotopen-Effekt als mechanist. Kriterien;
Rk. m. Butylamin -> Trifluoressigsaeure-butylamid; analoge Rk. m. Piperidin;
Best. d. thermodynam. Groessen d. Hydrolyse m. W. od. D2O aus der Temperaturabh. d. Rk.-geschw.konst.(4,98 - 14,95grad);
Deuteriumaustausch;
With 1,1,1,3',3',3'-hexafluoro-propanol at 50℃; ΔH(excit.); different reagents and temperatures;

YieldReaction ConditionsOperation in experiment
at 25℃; Hydrolysis;
at 35℃; Hydrolysis;
at 45℃; Hydrolysis;
  • 25
  • [ 76-05-1 ]
  • [ 75-65-0 ]
  • [ 400-52-2 ]
  • 26
  • [ 507-20-0 ]
  • [ 2712-78-9 ]
  • [ 591-50-4 ]
  • [ 400-52-2 ]
  • [ 624-38-4 ]
  • [ 932-72-9 ]
YieldReaction ConditionsOperation in experiment
1: 68% 2: 20% In chloroform
  • 27
  • [ 110-06-5 ]
  • [ 2712-78-9 ]
  • [ 400-52-2 ]
YieldReaction ConditionsOperation in experiment
90% In chloroform at 20℃; for 24h;
  • 28
  • [ 107-47-1 ]
  • [ 2712-78-9 ]
  • [ 400-52-2 ]
YieldReaction ConditionsOperation in experiment
84% In chloroform at 20℃; for 24h;
  • 29
  • [ 75-66-1 ]
  • [ 2712-78-9 ]
  • [ 400-52-2 ]
YieldReaction ConditionsOperation in experiment
90% In chloroform at 20℃; for 24h;
  • 30
  • [ 107-47-1 ]
  • [ 110-06-5 ]
  • [ 400-52-2 ]
YieldReaction ConditionsOperation in experiment
1: 30% 2: 20% With bis-[(trifluoroacetoxy)iodo]benzene In chloroform at 20℃; for 24h;
  • 31
  • pivaloyltrifluoroacetyl peroxide [ No CAS ]
  • [ 400-52-2 ]
YieldReaction ConditionsOperation in experiment
In trifluoroacetic acid at -20℃;
  • 32
  • [ 400-52-2 ]
  • [ 656-90-6 ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetyl peroxide; trifluoroacetic acid at -15℃; for 1h;
  • 33
  • [ 400-52-2 ]
  • [ 79-20-9 ]
  • [ 431-47-0 ]
YieldReaction ConditionsOperation in experiment
With trifluoroacetyl peroxide; trifluoroacetic acid at -15 - 5℃;
  • 34
  • [ 400-52-2 ]
  • tert-butyl 2,2-difluoro-3-hydroxy-3-phenylpropanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 31 percent Spectr. / n-Bu4NBr; Et3N / acetonitrile / 0 °C / Electrochemical reaction; Pb cathode, C anode 2: 27 percent / TiCl4 / pentane; CH2Cl2 / -78 - 20 °C
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