2-Benzyl-5-nitroisoindoline

Base Information

• Chemical Name: 2-Benzyl-5-nitroisoindoline
• CAS No.: 127168-68-7
• Molecular Formula: C15H14 N2 O2
• Molecular Weight: 254.28400
• Hs Code.: 2933990090
• DSSTox Substance ID: DTXSID40476841
• Nikkaji Number: J1.933.003F
• Wikidata: Q82308724
• Mol file: 127168-68-7.mol

Synonyms:2-BENZYL-5-NITROISOINDOLINE;127168-68-7;2-BENZYL-5-NITRO-1,3-DIHYDROISOINDOLE;2-benzyl-5-nitro-2,3-dihydro-1h-isoindole;1H-Isoindole,2,3-dihydro-5-nitro-2-(phenylmethyl)-;SCHEMBL1997187;DTXSID40476841;YOSBGQUETRDJDU-UHFFFAOYSA-N;CFA16868;AB8221;MFCD12406115;AKOS015909570;2-benzyl-2,3-dihydro-5-nitro-1h-isoindole;CS-0444020;FT-0645775;A889287

Chemical Property of 2-Benzyl-5-nitroisoindoline

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 372.418oC at 760 mmHg
• Flash Point: 179.032oC
• PSA: 49.06000
• Density: 1.273g/cm3
• LogP: 3.57170
• Storage Temp.: 2-8°C
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 254.105527694
• Heavy Atom Count: 19
• Complexity: 323

Purity/Quality:

97% ^*data from raw suppliers

2-Benzyl-5-nitroisoindoline 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=C(CN1CC3=CC=CC=C3)C=C(C=C2)[N+](=O)[O-]

Technology Process of 2-Benzyl-5-nitroisoindoline

There total 3 articles about 2-Benzyl-5-nitroisoindoline 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: 33.0%

4-nitro-o-xylene (99-51-4,34527-23-6,156617-88-8) → 2,3-Dihydro-5-nitro-2-(phenylmethyl)-1H-isoindole (127168-68-7)

Guidance literature:

With N-Bromosuccinimide; sodium carbonate; dibenzoyl peroxide; In tetrachloromethane; water; ethyl acetate; acetone;

Reference yield:

1,2-bis-bromomethyl-4-nitro-benzene (6425-66-7) + benzylamine (100-46-9) → 2,3-Dihydro-5-nitro-2-(phenylmethyl)-1H-isoindole (127168-68-7)

Guidance literature:

With sodium carbonate; In water; acetone; for 10h;

Reference yield:

→ 2,3-Dihydro-5-nitro-2-(phenylmethyl)-1H-isoindole (127168-68-7)

Guidance literature:

upstream raw materials:

4-nitro-o-xylene

1,2-bis-bromomethyl-4-nitro-benzene

benzylamine

Downstream raw materials:

5-nitroisoindoline

5-aminoisoindoline hydrochloride

(R)-tert-butyl (1-(5-aminoisoindolin-2-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl)carbamate

5-Amino-2.3-dihydro-1H-isoindole