3-Bromo-4-nitrobenzaldehyde

Base Information

• Chemical Name: 3-Bromo-4-nitrobenzaldehyde
• CAS No.: 101682-68-2
• Molecular Formula: C7H4BrNO3
• Molecular Weight: 230.018
• Hs Code.: 2913000090
• DSSTox Substance ID: DTXSID40396191
• Wikidata: Q72448481
• Mol file: 101682-68-2.mol

Synonyms:3-bromo-4-nitrobenzaldehyde;101682-68-2;Benzaldehyde, 3-bromo-4-nitro-;MFCD00968939;SCHEMBL99723;DTXSID40396191;ZVNHPTMSLSAAET-UHFFFAOYSA-N;AKOS015890177;AC-9224;AM84045;CS-W006816;3-Bromo-4-nitrobenzaldehyde, AldrichCPR;DS-11889;SY065954;FT-0642459;Q-102469

Chemical Property of 3-Bromo-4-nitrobenzaldehyde

Chemical Property:

• Vapor Pressure: 0.001mmHg at 25°C
• Melting Point: 97-99 °C(Solv: hexane (110-54-3))
• Refractive Index: 1.653
• Boiling Point: 311.581 °C at 760 mmHg
• Flash Point: 142.24 °C
• PSA: 62.89000
• Density: 1.781 g/cm³
• LogP: 2.69300
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Solubility.: DCM
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 228.93746
• Heavy Atom Count: 12
• Complexity: 192

Purity/Quality:

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

3-Bromo-4-nitrobenzaldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C=O)Br)[N+](=O)[O-]
• Uses: 3-Bromo-4-nitrobenzaldehyde is an intermediate in the synthesis of small-molecule inhibitor of the PDZ domain of PICK1.

Technology Process of 3-Bromo-4-nitrobenzaldehyde

There total 9 articles about 3-Bromo-4-nitrobenzaldehyde 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: 93.0%

(3-bromo-4-nitrophenyl)-methanol (1260740-41-7) → 3-bromo-4-nitrobenzaldehyde (101682-68-2)

Guidance literature:

With manganese(IV) oxide; In dichloromethane; at 20 ℃; for 24h;

Reference yield:

3-bromo-4-nitrotoluene (40385-54-4) → 3-bromo-4-nitrobenzaldehyde (101682-68-2)

Guidance literature:

With chromium(VI) oxide; sulfuric acid; acetic anhydride; In ethanol; water; for 1h; Heating;

DOI:10.1016/S0040-4039(00)61289-3

Reference yield:

C19H12BrN7O2 → 3-bromo-4-nitrobenzaldehyde (101682-68-2)

Guidance literature:

With hydrogenchloride; water; zinc dibromide; In 1,4-dioxane; for 4.5h; Yield given; Heating;

DOI:10.1016/0040-4039(95)02169-8

upstream raw materials:

3-bromo-4-nitrotoluene

2-nitrophenyl bromide

2-bromo-p-toluidine

p-toluidine

Downstream raw materials:

1-(3-bromo-4-nitrobenzyl)-4-methylpiperazine

(E)-ethyl 3-(3-bromo-4-nitrophenyl)-2-cyanoacryloylcarbamate

(E)-ethyl 3-(3-bromo-4-nitrophenyl)acrylate

Refernces

• 1、 -. "CARBAZOLE COMPOUNDS AND METHODS OF USING SAME". . . Retrieved 2015/02/25.
• 2、 Katritzky, Alan R.,Xie, Linghong. "para-Formylation of nitroarenes via vicarious nucleophilic substitution of hydrogen with tris(benzotriazol-1-yl)methane". . p. 347 - 350. Retrieved 2007/10/02.