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[ CAS No. 354-08-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 354-08-5
Chemical Structure| 354-08-5
Structure of 354-08-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 354-08-5 ]

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Product Citations

Product Citations

Tasnim, Tarannum ; Shafiei, Negin ; Laminack, Katelyn , et al. DOI:

Abstract: While charge-transfer complexes involving halogen-bonding interactions have emerged as an alternative strategy for the photogeneration of carbon radicals, examples using (fluoro)alkyl bromides are limited. This report describes adual catalytic approach for radical generation from α-bromodifluoroesters and amides under visible light irradiation. Mechanistic studies suggest that the reaction proceeds through in-situ bromide displacement using a catalytic iodide salt, generat_x005f_x0002_ing a C–I bond that can be engaged by our halogen-bonding photocatalysis platform.

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Product Details of [ 354-08-5 ]

CAS No. :354-08-5 MDL No. :MFCD02183519
Formula : C2HBrF2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :LZCMQBRCQWOSHZ-UHFFFAOYSA-N
M.W : 174.93 Pubchem ID :2773282
Synonyms :
Chemical Name :Bromodifluoroaceticacid

Calculated chemistry of [ 354-08-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 21.51
TPSA : 37.3 ?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) : -6.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : 1.32
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 0.69
Log Po/w (SILICOS-IT) : 1.18
Consensus Log Po/w : 1.19

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.69
Solubility : 3.57 mg/ml ; 0.0204 mol/l
Class : Very soluble
Log S (Ali) : -1.7
Solubility : 3.46 mg/ml ; 0.0198 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.71
Solubility : 34.1 mg/ml ; 0.195 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.3

Safety of [ 354-08-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P301+P312-P303+P361+P353-P304+P340-P305+P351+P338-P310 UN#:1759
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 354-08-5 ]

* 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 [ 354-08-5 ]

[ 354-08-5 ] Synthesis Path-Downstream   1~2

  • 2
  • [ 354-08-5 ]
  • [ 3381-87-1 ]
  • 2-(benzyloxy)benzyl 2-bromo-2,2-difluoroacetate [ No CAS ]
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