N-(4-Bromo-2-carboxyphenyl)ethanimidate

Base Information

• Chemical Name: N-(4-Bromo-2-carboxyphenyl)ethanimidate
• CAS No.: 38985-79-4
• Molecular Formula: C9H8 Br N O3
• Molecular Weight: 258.071
• Hs Code.: 29242998
• DSSTox Substance ID: DTXSID30959830
• Mol file: 38985-79-4.mol

Synonyms:DTXSID30959830;N-(4-Bromo-2-carboxyphenyl)ethanimidate

Chemical Property of N-(4-Bromo-2-carboxyphenyl)ethanimidate

Chemical Property:

• Vapor Pressure: 3.56E-09mmHg at 25°C
• Melting Point: 214-219 °C(lit.)
• Refractive Index: 1.6200 (estimate)
• Boiling Point: 457.8°Cat760mmHg
• PKA: 3.10±0.10(Predicted)
• Flash Point: 230.7°C
• PSA: 66.40000
• Density: 1.706g/cm³
• LogP: 2.17870
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 255.96093
• Heavy Atom Count: 14
• Complexity: 239

Purity/Quality:

97% ^*data from raw suppliers

2-Acetamido-5-bromobenzoic Acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(=O)NC1=C(C=C(C=C1)Br)C(=O)[O-]

Technology Process of N-(4-Bromo-2-carboxyphenyl)ethanimidate

There total 17 articles about N-(4-Bromo-2-carboxyphenyl)ethanimidate 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: 66.0%

4'-bromo-2'-methylacetanilide (24106-05-6) → 5-bromo-N-acetylanthranilic acid (38985-79-4)

Guidance literature:

With potassium permanganate; magnesium sulfate; In water; for 5.5h; Reflux;

DOI:10.1002/ejoc.201301198

Reference yield: 62.0%

carbon monoxide (201230-82-2) + 4-bromoacetanilide (103-88-8) → 5-bromo-N-acetylanthranilic acid (38985-79-4)

Guidance literature:

With Pd(OTf)2(MeCN)4; water; toluene-4-sulfonic acid; p-benzoquinone; In 1,4-dioxane; at 20 - 80 ℃; under 760.051 Torr;

DOI:10.1021/ja9077705

Reference yield: 31.0%

carbon monoxide (201230-82-2) + 4-bromoacetanilide (103-88-8) + Acetanilid (103-84-4) → o-acetylamino-benzoic acid (89-52-1) + 5-bromo-N-acetylanthranilic acid (38985-79-4)

Guidance literature:

With water; palladium diacetate; toluene-4-sulfonic acid; p-benzoquinone; In 1,4-dioxane; at 20 - 80 ℃; under 760.051 Torr;

DOI:10.1021/ja9077705

upstream raw materials:

2-methyl-6-bromo-4H-3,1-benzoxazine-4-one

acetic acid

4'-bromo-2'-methylacetanilide

acetic anhydride

Downstream raw materials:

6-bromo-3-(4-methoxy-phenyl)-2-methyl-3H-quinazolin-4-one

methyl 5-((1E)-2-phenylvinyl)-2-(acetylamino)benzoate

(E)-2-acetamido-5-styrylbenzoic acid

C₂₉H₂₅N₅O