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Chemistry
Organic Building Blocks
Aryls
ethylbenzene
4-Bromo-1-ethyl-2-methoxybenzene
Chemistry
Organic Building Blocks
Aryls
Bromides Ethers Benzene Compounds
ethylbenzene
1-bromo-3-methoxybenzene methoxybenzene anisole bromobenzene benzyl

[ CAS No. 876299-65-9 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 876299-65-9
Chemical Structure| 876299-65-9
Chemical Structure| 876299-65-9
Structure of 876299-65-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 876299-65-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 876299-65-9 ]

SDS Specification
Alternatived Products of [ 876299-65-9 ]
Product Citations

Product Details of [ 876299-65-9 ]

CAS No. :876299-65-9 MDL No. :MFCD22490703
Formula : C9H11BrO Boiling Point : -
Linear Structure Formula :- InChI Key :BIDHQMJRQFWEDT-UHFFFAOYSA-N
M.W : 215.09 Pubchem ID :57825894
Synonyms :

Calculated chemistry of [ 876299-65-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.41
TPSA : 9.23 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.12 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.74
Log Po/w (XLOGP3) : 3.51
Log Po/w (WLOGP) : 3.02
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 3.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0474 mg/ml ; 0.000221 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.0882 mg/ml ; 0.00041 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.18
Solubility : 0.0143 mg/ml ; 0.0000667 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.39

Safety of [ 876299-65-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 876299-65-9 ]

* 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 [ 876299-65-9 ]

[ 876299-65-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 89368-12-7 ]
  • [ 876299-65-9 ]
YieldReaction ConditionsOperation in experiment
Methyl iodide (3 mL, 47.3 mmol) was added to a solution of 4-bromo-2-hydroxyacetophenone (9.25 g, 43 mmol) and potassium carbonate (6.54 g, 47.3 mmol) in acetone (20 mL) and the mixture was stirred at room temperature for 18 hours. The reaction mixture was concentrated in vacuo to low volume and diluted with water. The aqueous mixture was extracted with dichloromethane (3*50 mL) and the combined organic solution was washed with water, dried over sodium sulfate and concentrated in vacuo. The residue was dissolved in 1,2-ethanediol (10 mL), hydrazine (19.47 mL, 400 mmol) and potassium hydroxide (7.86 g, 140 mmol) were added and the reaction mixture was heated at 150 C. for 60 hours. The reaction mixture was then quenched with 1M hydrochloric acid and extracted with ethyl acetate (3*20 mL). The combined organic solution was dried over sodium sulfate, concentrated in vacuo and the residue was purified by Kugel Rohr fractional distillation (150 C./0.05 mbar) to provide the title compound as a yellow oil (128 mg).
Reference： [1]Patent: US2006/35922,2006,A1 .Location in patent: Page/Page column 33
YieldReaction ConditionsOperation in experiment
82%

Tags: 876299-65-9 synthesis path| 876299-65-9 SDS| 876299-65-9 COA| 876299-65-9 purity| 876299-65-9 application| 876299-65-9 NMR| 876299-65-9 COA| 876299-65-9 structure

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Categories
Chemistry
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anisole
Chemistry
Organic Building Blocks
Benzene Compounds
benzyl
Chemistry
Organic Building Blocks
Benzene Compounds
bromobenzene
Chemistry
Organic Building Blocks
Benzene Compounds
ethylbenzene
Chemistry
Organic Building Blocks
Benzene Compounds
methoxybenzene
Chemistry
Organic Building Blocks
Bromides
1-bromo-3-methoxybenzene
Chemistry
Organic Building Blocks
Bromides
bromobenzene
Chemistry
Organic Building Blocks
Ethers
1-bromo-3-methoxybenzene
Chemistry
Organic Building Blocks
Ethers
anisole
Chemistry
Organic Building Blocks
Aryls

Technical Information

• Acetal Formation • Acid-Catalyzed α -Halogenation of Ketones • Addition of a Hydrogen Halide to an Internal Alkyne • Alcohols from Haloalkanes by Acetate Substitution-Hydrolysis • Alcohols React with PX3 • Alkyl Halide Occurrence • Alkylation of an Alkynyl Anion • An Alkane are Prepared from an Haloalkane • Benzylic Oxidation • Birch Reduction • Birch Reduction of Benzene • Blanc Chloromethylation • Complete Benzylic Oxidations of Alkyl Chains • Complete Benzylic Oxidations of Alkyl Chains • Conversion of Amino with Nitro • Convert Haloalkanes into Alcohols by SN2 • Deprotonation of Methylbenzene • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Esters Are Reduced by LiAlH4 to Give Alcohols • Esters Hydrolyze to Carboxylic Acids and Alcohols • Ether Synthesis by Oxymercuration-Demercuration • Ethers Synthesis from Alcohols with Strong Acids • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation of Benzene with Haloalkanes • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • General Reactivity • Grignard Reaction • Grignard Reagents Transform Esters into Alcohols • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Alkenes • Halogenation of Benzene • Hiyama Cross-Coupling Reaction • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Kinetics of Alkyl Halides • Kumada Cross-Coupling Reaction • Methylation of Ammonia • Methylation of Ammonia • Nitration of Benzene • Nomenclature of Ethers • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Preparation of Alkylbenzene • Preparation of Ethers • Primary Ether Cleavage with Strong Nucleophilic Acids • Reactions of Alkyl Halides with Reducing Metals • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Reactions of Dihalides • Reactions of Ethers • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Ring Opening of Oxacyclopropane • Stille Coupling • Substitution and Elimination Reactions of Alkyl Halides • Sulfonation of Benzene • Suzuki Coupling • Synthesis of Alcohols from Tertiary Ethers • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • The Nucleophilic Opening of Oxacyclopropanes • Vilsmeier-Haack Reaction • Williamson Ether Syntheses
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; ;