5-Nitrobenzo[d]oxazol-2(3H)-one

Base Information

• Chemical Name: 5-Nitrobenzo[d]oxazol-2(3H)-one
• CAS No.: 3889-13-2
• Molecular Formula: C7H4N2O4
• Molecular Weight: 180.12
• Hs Code.: 2934999090
• European Community (EC) Number: 889-507-3
• NSC Number: 98685
• DSSTox Substance ID: DTXSID10294913
• Nikkaji Number: J454.324F
• Wikidata: Q82034529
• Mol file: 3889-13-2.mol

Synonyms:3889-13-2;5-Nitrobenzo[d]oxazol-2(3H)-one;5-nitro-1,3-benzoxazol-2(3H)-one;5-nitro-2,3-dihydro-1,3-benzoxazol-2-one;5-nitro-3H-1,3-benzoxazol-2-one;5-NITRO-3H-BENZOOXAZOL-2-ONE;MFCD01929029;2(3H)-benzoxazolone, 5-nitro-;5-nitro-2(3H)-benzoxazolone;5-Nitro-3H-benzoxazol-2-one;NSC98685;5-nitrobenzoxazolinone;5-nitro-2-benzoxazolinone;5-nitrobenzoxazolin-2-one;NCIOpen2_001892;Oprea1_793058;2-hydroxy-5-nitrobenzoxazole;SCHEMBL224438;SCHEMBL11443651;DTXSID10294913;UTQPEXLRBRAERQ-UHFFFAOYSA-N;NSC-98685;STL068926;AKOS001469038;SB36973;SY043227;CS-0131616;EN300-30634;F13855;3T-0063;AL-398/12677036;Z315898658;InChI=1/C7H4N2O4/c10-7-8-5-3-4(9(11)12)1-2-6(5)13-7/h1-3H,(H,8,10

Chemical Property of 5-Nitrobenzo[d]oxazol-2(3H)-one

Chemical Property:

• Melting Point: 242 °C
• PKA: 8.05±0.70(Predicted)
• PSA: 91.82000
• Density: 1.58g/cm³
• LogP: 1.55250
• Storage Temp.: 2-8°C
• XLogP3: 1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 180.01710661
• Heavy Atom Count: 13
• Complexity: 249

Purity/Quality:

97% ^*data from raw suppliers

5-Nitrobenzo[d]oxazol-2(3H)-one 95% ^*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-])NC(=O)O2

Technology Process of 5-Nitrobenzo[d]oxazol-2(3H)-one

There total 15 articles about 5-Nitrobenzo[d]oxazol-2(3H)-one 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: 99.0%

1,1'-carbonyldiimidazole (530-62-1) + 2-hydroxy-5-nitroaniline (99-57-0) → 5-nitro-3H-benzooxazol-2-one (3889-13-2)

Guidance literature:

In tetrahydrofuran; for 2h; Reflux;

DOI:10.1111/cbdd.12971

Reference yield: 96.0%

2-methylsulfanyl-5-nitro-benzooxazole (2851-07-2) → 5-nitro-3H-benzooxazol-2-one (3889-13-2)

Guidance literature:

With dihydrogen peroxide; In acetic acid;

DOI:10.1016/0040-4020(95)00351-8

Reference yield: 96.0%

2,2'-dipyridyl carbonate (1659-31-0) + 2-hydroxy-5-nitroaniline (99-57-0) → 5-nitro-3H-benzooxazol-2-one (3889-13-2)

Guidance literature:

In dichloromethane; for 1h; Ambient temperature;

DOI:10.3987/R-1986-06-1625

upstream raw materials:

phosgene

2-hydroxy-5-nitroaniline

(2-Hydroxy-5-nitro-phenyl)-carbamic acid phenyl ester

1,1'-carbonyldiimidazole

Downstream raw materials:

3-methyl-5-nitrobenzo[d]oxazol-2(3H)-one

3-benzenesulfonyl-5-nitro-3H-benzoxazol-2-one

5-nitro-3-(toluene-4-sulfonyl)-3H-benzoxazol-2-one

5-amino-2-benzoxazolinone