6-Benzoxazoleacetic acid, 2-phenyl-, ethyl ester

Base Information

• Chemical Name: 6-Benzoxazoleacetic acid, 2-phenyl-, ethyl ester
• CAS No.: 51234-52-7
• Molecular Formula: C17H15NO3
• Molecular Weight: 281.311
• DSSTox Substance ID: DTXSID60199242
• Nikkaji Number: J67.885F
• Wikidata: Q83072140
• ChEMBL ID: CHEMBL3246578
• Mol file: 51234-52-7.mol

Synonyms:51234-52-7;BRN 1082643;6-BENZOXAZOLEACETIC ACID, 2-PHENYL-, ETHYL ESTER;Ethyl-2-phenyl-6-benzoxazoleacetate;2-Phenyl-6-benzoxazoleacetic acid ethyl ester;ethyl (2-phenyl-1,3-benzoxazol-6-yl)acetate;SCHEMBL1904985;CHEMBL3246578;DTXSID60199242;NYRJACZZPCHARO-UHFFFAOYSA-N;ethyl-2-phenyl-6-benzoxazolylacetate;LS-42118;ethyl 2-(2-phenylbenzo[d]oxazol-6-yl)acetate

Chemical Property of 6-Benzoxazoleacetic acid, 2-phenyl-, ethyl ester

Chemical Property:

• Vapor Pressure: 2.11E-06mmHg at 25°C
• Boiling Point: 393.6°Cat760mmHg
• Flash Point: 191.8°C
• PSA: 52.33000
• Density: 1.201g/cm³
• LogP: 3.60040
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 281.10519334
• Heavy Atom Count: 21
• Complexity: 354

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCOC(=O)CC1=CC2=C(C=C1)N=C(O2)C3=CC=CC=C3

Technology Process of 6-Benzoxazoleacetic acid, 2-phenyl-, ethyl ester

There total 8 articles about 6-Benzoxazoleacetic acid, 2-phenyl-, ethyl ester 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:

2-phenyl-6-benzoxazolylacetic acid (62143-69-5) → (2-phenyl-benzooxazol-6-yl)-acetic acid ethyl ester (51234-52-7)

Guidance literature:

In ethanol;

Reference yield:

2-Hydroxy-4-methylanilin (2835-98-5) → (2-phenyl-benzooxazol-6-yl)-acetic acid ethyl ester (51234-52-7)

Guidance literature:

Multi-step reaction with 5 steps

1: polyphosphoric acid / 0.33 h / 180 - 210 °C

2: NBS / CCl₄ / 3 h / Heating; Irradiation

3: DMF / 7 h / Ambient temperature

4: aq. H₂SO₄ / 1.5 h / Heating

5: TsOH / benzene / 24 h / Heating

With N-Bromosuccinimide; PPA; sulfuric acid; toluene-4-sulfonic acid; N,N-dimethyl-formamide; In tetrachloromethane; benzene;

DOI:10.1021/jm00216a011

Reference yield:

6-methyl-2-phenylbenzoxazole (14016-00-3) → (2-phenyl-benzooxazol-6-yl)-acetic acid ethyl ester (51234-52-7)

Guidance literature:

Multi-step reaction with 4 steps

1: NBS / CCl₄ / 3 h / Heating; Irradiation

2: DMF / 7 h / Ambient temperature

3: aq. H₂SO₄ / 1.5 h / Heating

4: TsOH / benzene / 24 h / Heating

With N-Bromosuccinimide; sulfuric acid; toluene-4-sulfonic acid; N,N-dimethyl-formamide; In tetrachloromethane; benzene;

DOI:10.1021/jm00216a011

upstream raw materials:

2-phenyl-6-benzoxazolylacetic acid

ethanol

(2-phenyl-benzooxazol-6-yl)-acetonitrile

6-methyl-2-phenylbenzoxazole

Downstream raw materials:

2-(2-phenyl-benzooxazol-6-yl)-ethanol

2-(2-phenyl-benzooxazol-6-yl)-propionic acid

2-(2-phenyl-benzooxazol-6-yl)-propionitrile

2-(2-phenyl-benzooxazol-6-yl)-propionamide

Refernces