4-Nitroheptanedial

Base Information

• Chemical Name: 4-Nitroheptanedial
• CAS No.: 147189-43-3
• Molecular Formula: C7H11NO4
• Molecular Weight: 173.169
• Hs Code.: 2913000090
• DSSTox Substance ID: DTXSID50449167
• Wikidata: Q82268545
• Mol file: 147189-43-3.mol

Synonyms:4-nitroheptanedial;147189-43-3;4-Nitro heptanedial;4-Nitro-heptanedial;SCHEMBL2286876;DTXSID50449167;BFQQCOKRCLPJFF-UHFFFAOYSA-N;AKOS016013631

Chemical Property of 4-Nitroheptanedial

Chemical Property:

• Boiling Point: 310.2±37.0 °C(Predicted)
• PKA: 7.58±0.13(Predicted)
• PSA: 79.96000
• Density: 1.140±0.06 g/cm3(Predicted)
• LogP: 1.11310
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 173.06880783
• Heavy Atom Count: 12
• Complexity: 151

Purity/Quality:

99.5% ^*data from raw suppliers

4-Nitroheptanedial ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CC(CCC=O)[N+](=O)[O-])C=O
• Uses: 4-Nitroheptanedial is a reactant in the synthesis of indoles alkyl-?substituted in the benzene ring.

Technology Process of 4-Nitroheptanedial

There total 3 articles about 4-Nitroheptanedial 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: 86.0%

sodium 1,7-dihydroxy-4-nitro-heptane-1,7-disulfonate → 4-nitroheptanedial (147189-43-3)

Guidance literature:

With sodium hydrogencarbonate; Glyoxilic acid; In dichloromethane; water; at 20 ℃; for 0.5 - 1h;

Reference yield: 71.0%

diethyl 4-nitroheptanedioate (2985-49-1) → 4-nitroheptanedial (147189-43-3)

Guidance literature:

With diisobutylaluminium hydride; In dichloromethane; toluene; at -78 ℃; chemoselective reaction; Inert atmosphere;

DOI:10.1002/ejoc.200900009

Reference yield:

nitromethane (75-52-5) + acrolein (107-02-8,25068-14-8) → 4-nitroheptanedial (147189-43-3)

Guidance literature:

With potassium hydroxide; In methanol; at -20 ℃; for 0.5h;

DOI:10.1248/cpb.40.2358

upstream raw materials:

nitromethane

acrolein

diethyl 4-nitroheptanedioate

Downstream raw materials:

5-nitro-cyclohex-1-enecarbaldehyde

(5-nitronona-1,8-diene-1,9-diyl)bis(phenyl sulfide)

4-<1-(4-methylphenyl)sulfonyl-3-pyrrolyl>-4-oxobutanal

3-<4-(methylphenyl)sulfonylaminomethylene>-1,1,7,7-tetramethoxy-4-heptanone