Bromebric acid, (Z)-

Base Information

• Chemical Name: Bromebric acid, (Z)-
• CAS No.: 16170-76-6
• Molecular Formula: C₁₁H₉BrO₄
• Molecular Weight: 285.094
• Hs Code.: 2918990090
• UNII: LW3GJH1XNL
• Nikkaji Number: J8.055A,J3.114.197D
• Wikidata: Q27283211
• ChEMBL ID: CHEMBL1394646
• Mol file: 16170-76-6.mol

Synonyms:Bromebric acid, (Z)-;LW3GJH1XNL;16170-76-6;UNII-LW3GJH1XNL;3-p-Anisoyl-3-bromacrylsaeure;Acrylic acid, 3-p-anisoyl-3-bromo-, (Z)-;3-p-Anisoyl-3-bromoacrylic acid;(Z)-3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;2-Butenoic acid, 3-bromo-4-(4-methoxyphenyl)-4-oxo-, (2Z)-;beta-(4-Methoxybenzoyl)-beta-bromoacrylic acid;21653-96-3;2-Butenoic acid, 3-bromo-4-(4-methoxyphenyl)-4-oxo-;3-bromo-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid;C11-H9-Br-O4;bromebric-acid;NCGC00160561-01;(Z)-bromebric acid;SCHEMBL6716707;CHEMBL1394646;UPZFHUODAYGHDZ-TWGQIWQCSA-N;CCG-35335;Acrylic acid, 3-p-anisoyl-3-bromo-;AKOS024344613;NCGC00160561-02;NCGC00160561-03;Q27283211;(2Z)-3-Bromo-4-(4-methoxyphenyl)-4-oxo-2-butenoic acid #

Chemical Property of Bromebric acid, (Z)-

Chemical Property:

• Vapor Pressure: 9.92E-08mmHg at 25°C
• Boiling Point: 417.9°Cat760mmHg
• Flash Point: 206.5°C
• PSA: 63.60000
• Density: g/cm³
• LogP: 2.24130
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 283.96842
• Heavy Atom Count: 16
• Complexity: 303

Purity/Quality:

BROMEBRIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC=C(C=C1)C(=O)C(=CC(=O)O)Br
• Isomeric SMILES: COC1=CC=C(C=C1)C(=O)/C(=C/C(=O)O)/Br
• Uses: Bromebric Acid is used in as a reactant in the preparation of antitumor agents. This compound also shows antineoplastic activity.

Technology Process of Bromebric acid, (Z)-

There total 5 articles about Bromebric acid, (Z)- which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 76.0%

4-(4'-methoxyphenyl)-2,3-dibromocrotonolactone (4499-39-2) → (E)-3-bromo-3-(4'-methoxybenzoyl)acrylic acid (16170-76-6,21653-96-3,5711-40-0)

Guidance literature:

With water; magnesium oxide; In 1,4-dioxane; for 1.25h; Heating;

DOI:10.1002/jhet.5570350634

Reference yield:

methoxybenzene (100-66-3) → (E)-3-bromo-3-(4'-methoxybenzoyl)acrylic acid (16170-76-6,21653-96-3,5711-40-0)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃ / 3 h

2: 76 percent / MgO, H₂O / dioxane / 1.25 h / Heating

With aluminium trichloride; water; magnesium oxide; In 1,4-dioxane;

DOI:10.1002/jhet.5570350634

Reference yield:

→ (E)-3-bromo-3-(4'-methoxybenzoyl)acrylic acid (16170-76-6,21653-96-3,5711-40-0)

Guidance literature:

With methanol; sodium acetate; sodium carbonate; weiteres Reagens: Aceton;

upstream raw materials:

4-(4'-methoxyphenyl)-2,3-dibromocrotonolactone

methoxybenzene

Downstream raw materials:

5-amino-6-(4'-methoxyphenyl)-3(2H)-pyridazinone

6-(4'-methoxyphenyl)-5-piperidinyl-3(2H)-pyridazinone

5-bromo-6-(4'-methoxyphenyl)-3(2H)-pyridazinone

Refernces