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Chemistry
Organic Building Blocks
Benzene Compounds
benzoyl
1-(4-Bromophenyl)-2-methoxyethanone
Chemistry
Organic Building Blocks
Benzene Compounds
benzoyl
benzyl

[ CAS No. 97728-73-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 97728-73-9
Chemical Structure| 97728-73-9
Chemical Structure| 97728-73-9
Structure of 97728-73-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 97728-73-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 97728-73-9 ]

SDS Specification
Alternatived Products of [ 97728-73-9 ]
Product Citations

Product Details of [ 97728-73-9 ]

CAS No. :97728-73-9 MDL No. :MFCD12062660
Formula : C9H9BrO2 Boiling Point : -
Linear Structure Formula :- InChI Key :XHHXDICRIOREOZ-UHFFFAOYSA-N
M.W : 229.07 Pubchem ID :13411817
Synonyms :

Calculated chemistry of [ 97728-73-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.23
TPSA : 26.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
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) : 2.04
Log Po/w (XLOGP3) : 2.18
Log Po/w (WLOGP) : 2.28
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 2.71
Consensus Log Po/w : 2.22

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.81
Solubility : 0.358 mg/ml ; 0.00156 mol/l
Class : Soluble
Log S (Ali) : -2.37
Solubility : 0.987 mg/ml ; 0.00431 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.74
Solubility : 0.0419 mg/ml ; 0.000183 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.37

Safety of [ 97728-73-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 97728-73-9 ]

* 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.

  • Upstream synthesis route of [ 97728-73-9 ]

[ 97728-73-9 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 67-56-1 ]
  • [ 99-90-1 ]
  • [ 41841-16-1 ]
  • [ 97728-73-9 ]
Reference： [1] Tetrahedron Letters, 2007, vol. 48, # 17, p. 3003 - 3007
[2] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 3, p. 1097 - 1103

Tags: 97728-73-9 synthesis path| 97728-73-9 SDS| 97728-73-9 COA| 97728-73-9 purity| 97728-73-9 application| 97728-73-9 NMR| 97728-73-9 COA| 97728-73-9 structure

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Isomers
Categories
Chemistry
Organic Building Blocks
Benzene Compounds
benzoyl
Chemistry
Organic Building Blocks
Benzene Compounds
benzyl

Technical Information

• 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 • Deprotonation of Methylbenzene • Directing Electron-Donating Effects of Alkyl • Electrophilic Chloromethylation of Polystyrene • Friedel-Crafts Alkylation of Benzene with Acyl Chlorides • Friedel-Crafts Alkylation of Benzene with Carboxylic Anhydrides • Friedel-Crafts Alkylation Using Alkenes • Friedel-Crafts Alkylations of Benzene Using Alkenes • Friedel-Crafts Alkylations Using Alcohols • Friedel-Crafts Reaction • Groups that Withdraw Electrons Inductively Are Deactivating and Meta Directing • Halogenation of Benzene • Hydrogenation to Cyclohexane • Hydrogenolysis of Benzyl Ether • Nitration of Benzene • Nucleophilic Aromatic Substitution • Nucleophilic Aromatic Substitution with Amine • Oxidation of Alkyl-substituted Benzenes Gives Aromatic Ketones • Preparation of Alkylbenzene • Reactions of Benzene and Substituted Benzenes • Reductive Removal of a Diazonium Group • Reverse Sulfonation——Hydrolysis • Sulfonation of Benzene • The Acylium Ion Attack Benzene to Form Phenyl Ketones • The Claisen Rearrangement • The Nitro Group Conver to the Amino Function • Vilsmeier-Haack Reaction
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