4-Nitrobenzaldoxime

Base Information

• Chemical Name: 4-Nitrobenzaldoxime
• CAS No.: 1129-37-9
• Molecular Formula: C7H6N2O3
• Molecular Weight: 166.136
• Hs Code.: 29280000
• European Community (EC) Number: 214-445-5
• UNII: SDD4LR8AM2
• Nikkaji Number: J119.245K
• ChEMBL ID: CHEMBL2420345
• Mol file: 1129-37-9.mol

Synonyms:4-Nitrobenzaldoxime;4-Nitrobenzaldehyde oxime;1129-37-9;p-Nitrobenzaldehyde oxime;Benzaldehyde, 4-nitro-, oxime;3717-19-9;p-Nitrobenzaldoxime;Benzaldehyde, p-nitro-, oxime;NSC 68355;EINECS 214-445-5;(NE)-N-[(4-nitrophenyl)methylidene]hydroxylamine;(E)-4-Nitrobenzaldehyde oxime;AI3-61281;(Z)-4-Nitrobenzaldehyde oxime;MFCD00007377;Benzaldehyde, p-nitro-, oxime, (E)-;Benzaldehyde, p-nitro-, oxime, (Z)-;Benzaldehyde, 4-nitro-, oxime, (E)-;Benzaldehyde, 4-nitro-, oxime, (Z)-;4-Nitrobenzaldoxim;4-nitrobenzaldehydeoxime;(E)-4-Nitrobenzaldoxime;(E/Z)-4-Nitrobenzaldoxime;SCHEMBL189629;CHEMBL2420345;WTLPAVBACRIHHC-VMPITWQZSA-N;STL303734;AKOS000304449;FS-3925;NCGC00337620-01;LS-25130;4-Nitrobenzaldehyde oxime, >=97.0% (N);(E)-N-hydroxy-1-(4-nitrophenyl)methanimine;CS-0207291;AB01328957-02;A802704;Z49568323

Chemical Property of 4-Nitrobenzaldoxime

Chemical Property:

• Appearance/Colour: light yellow crystalline powder
• Vapor Pressure: 0.00039mmHg at 25°C
• Melting Point: 126-130 °C(lit.)
• Refractive Index: 1.589
• Boiling Point: 304.2 °C at 760 mmHg
• PKA: 9.97±0.10(Predicted)
• Flash Point: 137.8 °C
• PSA: 78.41000
• Density: 1.33 g/cm³
• LogP: 1.92610
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.03784206
• Heavy Atom Count: 12
• Complexity: 180

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Nitrobenzaldoxime 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T,Xi
• Statements: 25-36/37/38-20
• Safety Statements: 36/37/39-45-26-22

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC=C1C=NO)[N+](=O)[O-]
• Isomeric SMILES: C1=CC(=CC=C1/C=N/O)[N+](=O)[O-]

Technology Process of 4-Nitrobenzaldoxime

There total 60 articles about 4-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: 95.0%

4-nitrobenzyl chloride (619-73-8) → 4-nitrobenzaldehyde oxime (1129-37-9,174848-02-3,20707-69-1)

Guidance literature:

With [CuZn(benzoate)3(bpy)2]PF₆; hydroxylamine hydrochloride; dihydrogen peroxide; In water; at 70 ℃; for 4h;

DOI:10.1016/j.jorganchem.2018.10.001

Reference yield: 91.0%

C20H28N2O5SSi (1028432-11-2) → 4-nitrobenzaldehyde oxime (1129-37-9,174848-02-3,20707-69-1)

Guidance literature:

With cesium fluoride; In acetonitrile; at 60 ℃; for 2h; Inert atmosphere;

DOI:10.15227/orgsyn.089.0480

Reference yield: 90.0%

p-nitrobenzylamine (7409-30-5) → 4-nitrobenzaldehyde oxime (1129-37-9,174848-02-3,20707-69-1)

Guidance literature:

With dihydrogen peroxide; methyltrioxorhenium(VII); In tert-butyl alcohol; at 20 ℃; for 0.5h;

DOI:10.1246/bcsj.70.877

upstream raw materials:

piperidine

O-(2,4-dinitrophenyl)-p-nitrobenzaldoxime

2-(4-nitrophenyl)-1,3-dioxolane

Nitroethane

Downstream raw materials:

4-nitro-benzaldehyde-(N-allyl oxime )

4-nitrobenzaldehyde oxime

4-aminobenzaldehyde oxime

4-nitrobenzaldehdye

Refernces

• 1、 Xia, Jing-Jing,Wang, Guan-Wu. "Efficient preparation of aldoximes from arylaldehydes, ethylenediamine and Oxone in water". . p. 231 - 236. Retrieved 2007.
• 2、 Hajipour,Rafiee,Ruoho. "A rapid and convenient method for the synthesis of aldoximes under microwave irradiation using in situ generated ionic liquids". . p. 114 - 118. Retrieved 2010.
• 3、 Eshghi, Hossein,Gordi, Zinat. "P2O5/SiO2 as an efficient reagent for the preparation of Z-aldoximes under solvent-free conditions". . p. 1553 - 1557. Retrieved 2005.
• 4、 Martin, Nazario,Altable, Margarita,Filippone, Salvatore,Martin-Domenech, Angel,Martinez-Alvarez, Roberto,Suarez, Margarita,Plonska-Brzezinska, Marta E.,Lukoyanova, Olena,Echegoyen, Luis. "Highly efficient retro-cycloaddition reaction of isoxazolino[4,5:1,2][60]- and -[70]fullerenes". . p. 3840 - 3846. Retrieved 2007.
• 5、 Gomes, Ligia R.,Low, John N.,Van Mourik, Tanja,Früchtl, Herbert,De Souza, Marcus V.N.,Da Costa, Cristiane F.,Wardell, James L.. "Different substituent effects on the supramolecular arrays in some (E)-halo- and nitro-benzaldehyde oximes: Confirmation of attractive π(C=N)···π(phenyl) interactions". . p. 319 - 334. Retrieved 2019.
• 6、 Bunton,Ihara. "". . p. 2865. Retrieved 1977.
• 7、 Moosavifar, Maryam,Naseri, Saeedollah. "Host (dealuminated Y zeolite)–guest (zirconium tetraphenylporphyrin) nanocomposite materials. An efficient catalyst in the oximation of aldehydes". . p. 395 - 401. Retrieved 2017.
• 8、 Calzadilla,Malpica,Cordova. "Effect of structure on reactivity in oxime formation of benzaldehydes". . p. 708 - 712. Retrieved 1999.
• 9、 Master, Hoshang E.,Khan, Shabana I.,Poojari, Krishna A.. "Design and synthesis of low molecular weight compounds with complement inhibition activity". . p. 4891 - 4899. Retrieved 2005.
• 10、 Demir, Emine,Goksu, Haydar,Orhan, Ersin. "A catalytic regioselective procedure for the synthesis of aryl oximes in the presence of palladium nanoparticles". . . Retrieved 2022/01/20.