3-Nitrobenzaldoxime

Base Information

• Chemical Name: 3-Nitrobenzaldoxime
• CAS No.: 3431-62-7
• Molecular Formula: C7H6 N2 O3
• Molecular Weight: 166.136
• Hs Code.: 2928000090
• European Community (EC) Number: 620-620-0
• NSC Number: 34
• Nikkaji Number: J119.246I,J124.213J
• Mol file: 3431-62-7.mol

Synonyms:3-Nitrobenzaldoxime;(E)-3-Nitrobenzaldehyde oxime;(NZ)-N-[(3-nitrophenyl)methylidene]hydroxylamine;3431-62-7;3-Nitrobenzaldehyde oxime;(1Z)-3-nitrobenzaldehyde oxime;m-Nitrobenzaldehyde oxime;m-Nitrobenzaldoxime;anti-m-Nitrobenzaldoxime;Benzaldehyde, m-nitro-, oxime, (Z)-;Benzaldehyde, 3-nitro-, oxime, (Z)-;(z)-m-nitrobenzaldoxime;NSC34;SCHEMBL472606;(Z)-3-Nitrobenzaldehyde oxime;3-Nitrobenzaldehyde oxime, cis;NSC-34;GQMMRLBWXCGBEV-YVMONPNESA-N;N0132;D91643;A822167

Chemical Property of 3-Nitrobenzaldoxime

Chemical Property:

• Vapor Pressure: 0.000703mmHg at 25°C
• Melting Point: 123-125°C
• Boiling Point: 295.2°Cat760mmHg
• PKA: 10.27±0.10(Predicted)
• Flash Point: 132.3°C
• PSA: 78.41000
• Density: 1.33g/cm³
• LogP: 1.92610
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.03784206
• Heavy Atom Count: 12
• Complexity: 188

Purity/Quality:

99% ^*data from raw suppliers

3-Nitrobenzaldoxime ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 22-36/37/38
• Safety Statements: 26-36/37/39-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])C=NO
• Isomeric SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])/C=N\O
• Uses: 3-Nitrobenzaldoxime is a stain/dye. Dyes and metabolites.

Technology Process of 3-Nitrobenzaldoxime

There total 9 articles about 3-Nitrobenzaldoxime 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: 100.0%

3-nitro-benzaldehyde (99-61-6) → 3-nitrobenzaldoxime (3431-62-7,20747-39-1)

Guidance literature:

With hydroxylamine; In ethanol; at 20 ℃; for 2h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.9b00722

Reference yield: 90.0%

3-nitrobenzylamine (7409-18-9) → 3-nitrobenzaldoxime (3431-62-7,20747-39-1)

Guidance literature:

With diperoxydodecanedioic acid; In N,N-dimethyl-formamide; at 20 - 55 ℃; for 0.333333h;

DOI:10.1039/c5nj00801h

Reference yield: 87.0%

3-Nitrobenzyl alcohol (619-25-0) → 3-nitrobenzaldoxime (3431-62-7,20747-39-1)

Guidance literature:

3-Nitrobenzyl alcohol; With chromium(VI) oxide; aluminum oxide; tert-butyl alcohol; for 0.166667h;

With hydroxylamine hydrochloride; for 0.116667h;

DOI:10.1080/10426500490466535

upstream raw materials:

3-nitro-benzaldehyde

Nitroethane

1-Nitropropane

3-Nitrobenzyl alcohol

Downstream raw materials:

[5-(3-nitro-phenyl)-[1,2,4]oxadiazol-3-yl]-phenyl-methanone

N-Hydroxy-3-nitro-thiobenzimidic acid 2-diethylamino-ethyl ester

ethyl 3-nitrobenzoate

bis-(3-nitro-benzylidene)-diazoxane-N-oxide

Refernces

• 1、 Gaikwad, Nikhil Baliram,Afroz, Pathan,Ahmad, Mohammad Naiyaz,Kaul, Grace,Shukla, Manjulika,Nanduri, Srinivas,Dasgupta, Arunava,Chopra, Sidharth,Yaddanapudi, Venkata Madhavi. "Design, synthesis, in vitro and in silico evaluation of new 3-phenyl-4,5-dihydroisoxazole-5-carboxamides active against drug-resistant mycobacterium tuberculosis". . . Retrieved 2020/11/24.
• 2、 Umm-E-Farwa,Ullah, Saeed,Khan, Maria Aqeel,Zafar, Humaira,Atia-tul-Wahab,Younus, Munisaa,Choudhary, M. Iqbal,Basha, Fatima Z.. "Dibenzazepine-linked isoxazoles: New and potent class of α-glucosidase inhibitors". supporting information. . Retrieved 2021/05/10.