1,3-Diiminoisoindoline

Base Information

• Chemical Name: 1,3-Diiminoisoindoline
• CAS No.: 3468-11-9
• Deprecated CAS: 124638-98-8,3169-24-2
• Molecular Formula: C8H7N3
• Molecular Weight: 145.164
• Hs Code.: 29252900
• European Community (EC) Number: 222-426-8,678-121-9
• NSC Number: 516222
• DSSTox Substance ID: DTXSID0044658
• Nikkaji Number: J26.850J
• Wikipedia: Diiminoisoindole
• Wikidata: Q28456148
• ChEMBL ID: CHEMBL3185395
• Mol file: 3468-11-9.mol

Synonyms:1H-Isoindole,3-amino-1-imino- (6CI,7CI);Isoindoline, 1,3-diimino- (8CI);1,3-Diiminoisoindolenine;1-Amino-3-iminoisoindolenine;3-Amino-1-imino-1H-isoindole;3-Amino-1H-isoindol-1-imine;3-Iminoisoindolenin-1-amine;Fastogen Blue 5040;Fastogen Blue FP-3100;Fastogen Blue SH-100;Phthalimidimide;

Chemical Property of 1,3-Diiminoisoindoline

Chemical Property:

• Vapor Pressure: 0.00112mmHg at 25°C
• Melting Point: ~197 °C (dec.)(lit.)
• Refractive Index: 1.737
• Boiling Point: 300.5 °C at 760 mmHg
• PKA: 8.47±0.20(Predicted)
• Flash Point: 135.5 °C
• PSA: 62.23000
• Density: 1.41 g/cm³
• LogP: 0.96650
• Storage Temp.: -20°C Freezer, Under inert atmosphere
• Solubility.: DMSO (Slightly, Sonicated), Methanol (Slightly)
• Water Solubility.: 31.6g/L at 20℃
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 145.063997236
• Heavy Atom Count: 11
• Complexity: 219

Purity/Quality:

99.9% ^*data from raw suppliers

1,3-Diiminoisoindoline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, T
• Hazard Codes: Xi,T
• Statements: 36/37/38-23/24/25
• Safety Statements: 26-36-45-36/37/39-28

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C(=NC2=N)N
• Uses: 1,3-Diiminoisoindoline is a useful compound in the production of colouring compositions. Dyes and metabolites.

Technology Process of 1,3-Diiminoisoindoline

There total 3 articles about 1,3-Diiminoisoindoline 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: 80.0%

phthalonitrile (91-15-6) → 1-imino-1H-isoindol-3-amine (3468-11-9)

Guidance literature:

With ammonia; sodium hydroxide; In methanol; at 20 ℃; for 3.75h; Reflux;

DOI:10.1007/s11224-016-0822-x

Reference yield: 23.0%

phthalonitrile (91-15-6) → 2-(amino(imino)methyl)benzoic acid + 1-imino-1H-isoindol-3-amine (3468-11-9)

Guidance literature:

With ammonia; sodium methylate; In methanol; at 20 ℃; for 3.75h; Reflux;

DOI:10.1007/s11224-016-0822-x

Reference yield:

→ 1-imino-1H-isoindol-3-amine (3468-11-9)

Guidance literature:

upstream raw materials:

phthalonitrile

Downstream raw materials:

1,4-bis(hydrazino)phthalazine

Z-3-amino-1-(4-methylphenyl)imino-1H-isoindole

Pigment Yellow 139

Z-1-(4-methylphenyl)imino-3-(2,6-dimethylmorpholino)-1H-isoindole

Refernces

• 1、 -. "Use of diiminoisoindoline derivatives or 3-aminoisoindolone derivatives for dyeing keratin fibers, and dye compositions containing them". . . Retrieved 2008/06/13.