(6-nitro-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid

Base Information

• Chemical Name: (6-nitro-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid
• CAS No.: 19739-41-4
• Molecular Formula: C9H5N2O6-
• Molecular Weight: 238.156
• Hs Code.: 2934999090
• Mol file: 19739-41-4.mol

Synonyms:19739-41-4;(6-nitro-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid;2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetic acid;2-(6-nitro-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetic acid;2-(6-Nitro-2-oxobenzo[d]oxazol-3(2H)-yl)acetic acid;AKOS008987453;CS-0225102;EN300-12269;3(2H)-Benzoxazoleacetic acid, 6-nitro-2-oxo-;SR-01000064573;SR-01000064573-1;2-(6-Nitro-2-oxobenzo[d]oxazol-3(2H)-yl)aceticacid;Z85918818

Chemical Property of (6-nitro-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid

Chemical Property:

• Vapor Pressure: 8.62E-10mmHg at 25°C
• Boiling Point: 474°Cat760mmHg
• Flash Point: 240.5°C
• PSA: 121.09000
• Density: g/cm³
• LogP: -0.22420
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 238.02258592
• Heavy Atom Count: 17
• Complexity: 365

Purity/Quality:

99%min ^*data from raw suppliers

(6-NITRO-2-OXO-1,3-BENZOXAZOL-3(2H)-YL)ACETIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1[N+](=O)[O-])OC(=O)N2CC(=O)O

Technology Process of (6-nitro-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid

There total 6 articles about (6-nitro-2-oxo-1,3-benzoxazol-3(2H)-yl)acetic acid 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: 78.7%

tert-butyl 2-(6-nitro-2-oxobenzo[d]oxazol-3(2H)-yl)acetate → 2-(6-nitro-2-oxobenzo[d]oxazol-3(2H)-yl)acetic acid (19739-41-4)

Guidance literature:

With water; trifluoroacetic acid; In dichloromethane; at 0 - 20 ℃; for 4h; Inert atmosphere;

DOI:10.1016/j.bmc.2014.08.031

Reference yield:

5-Nitro-2-aminophenol (121-88-0) → 2-(6-nitro-2-oxobenzo[d]oxazol-3(2H)-yl)acetic acid (19739-41-4)

Guidance literature:

Multi-step reaction with 3 steps

1: tetrahydrofuran / 4 h / Reflux

2: sodium hydride / N,N-dimethyl-formamide; mineral oil / 1 h / 0 - 20 °C

3: trifluoroacetic acid; water / dichloromethane / 4 h / 0 - 20 °C / Inert atmosphere

With water; sodium hydride; trifluoroacetic acid; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide; mineral oil;

DOI:10.1016/j.bmc.2014.08.031

Reference yield:

6-nitro-3H-benzooxazol-2-one (4694-91-1) → 2-(6-nitro-2-oxobenzo[d]oxazol-3(2H)-yl)acetic acid (19739-41-4)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 1 h / 0 - 20 °C

2: trifluoroacetic acid; water / dichloromethane / 4 h / 0 - 20 °C / Inert atmosphere

With water; sodium hydride; trifluoroacetic acid; In dichloromethane; N,N-dimethyl-formamide; mineral oil;

DOI:10.1016/j.bmc.2014.08.031

upstream raw materials:

6-nitro-3H-benzooxazol-2-one

chloroacetic acid

2-[2-oxo-benzo[d]oxazole-3(2H)-yl]acetic acid

2-Benzoxazolinone

Refernces