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[ CAS No. 154257-75-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 154257-75-7
Chemical Structure| 154257-75-7
Structure of 154257-75-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 154257-75-7 ]

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Product Citations

Product Details of [ 154257-75-7 ]

CAS No. :154257-75-7 MDL No. :MFCD01631387
Formula : C7H3ClF2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YGYZTZAEZMCPSC-UHFFFAOYSA-N
M.W : 192.55 Pubchem ID :2773532
Synonyms :

Calculated chemistry of [ 154257-75-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.33
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) : -5.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 2.28
Log Po/w (WLOGP) : 3.16
Log Po/w (MLOGP) : 3.05
Log Po/w (SILICOS-IT) : 2.72
Consensus Log Po/w : 2.52

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.77
Solubility : 0.324 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -2.7
Solubility : 0.384 mg/ml ; 0.00199 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.95
Solubility : 0.217 mg/ml ; 0.00112 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 154257-75-7 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 154257-75-7 ]

* 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 [ 154257-75-7 ]

[ 154257-75-7 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 124-38-9 ]
  • [ 38361-37-4 ]
  • [ 154257-75-7 ]
  • 2
  • [ 887267-38-1 ]
  • [ 154257-75-7 ]
YieldReaction ConditionsOperation in experiment
35.5 g With sulfuric acid; at 100 - 120℃; In a 500 mL four-necked flask, 250 mL of 20% (by mass concentration) dilute sulfuric acid was poured,33.8 g of <strong>[887267-38-1]3-chloro-2,4-difluorobenzonitrile</strong> obtained in the step (5) was added portionwise with stirring,Keeping the reaction until the content of <strong>[887267-38-1]3-chloro-2,4-difluorobenzonitrile</strong> is less than or equal to 2% at 100 to 120 DEG C;(7) The oil layer in the solution obtained in step (6) was extracted with 150 mL of toluene,Separate the oil layer,Wash the oil layer with cold water 2 to 3 times,Cooling to about 0 overnight,A yellowish powdery solid precipitated, which was filtered off and dried, yielding 35.5 g of 3-chloro-2,4-difluorobenzoic acid as a pale yellow powder.
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Arndt-Eistert Homologation ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Benzylic Oxidation ? Birch Reduction ? Blanc Chloromethylation ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Catalytic Hydrogenation ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Ester Cleavage ? Fischer Indole Synthesis ? Friedel-Crafts Reaction ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hunsdiecker-Borodin Reaction ? Hydride Reductions ? Hydrogenolysis of Benzyl Ether ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Nomenclature of Ethers ? Nucleophilicity of Organophosphorus Compounds ? Nucleophilicity of Sulfur Compounds ? Organophosphorus Compounds as Reducing Agents ? Oxidation States of Organophosphorus Compounds ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Alkylbenzene ? Preparation of Amines ? Preparation of Carboxylic Acids ? Preparation of Ethers ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Benzene and Substituted Benzenes ? Reactions of Carboxylic Acids ? Reactions of Ethers ? Reactions of Phosphorus and Sulfur Ylides ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Vilsmeier-Haack Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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