1,3-Diimino-5,6-bis(octyloxy)isoindoline

Base Information

• Chemical Name: 1,3-Diimino-5,6-bis(octyloxy)isoindoline
• CAS No.: 118156-18-6
• Molecular Formula: C24H39 N3 O2
• Molecular Weight: 401.593
• European Community (EC) Number: 631-433-9
• DSSTox Substance ID: DTXSID40412860
• Nikkaji Number: J1.195.627K
• Wikidata: Q82220523
• Mol file: 118156-18-6.mol

Synonyms:1,3-Diimino-5,6-bis(octyloxy)isoindoline;118156-18-6;3-imino-5,6-dioctoxyisoindol-1-amine;5,6-Bis(octyloxy)isoindoline-1,3-diimine;DTXSID40412860;AKOS015898064;1,3-Diimino-5,6-bis(octyloxy)isoindoline, 98%;J-003716;5,6-bis(octyloxy)-2,3-dihydro-1H-isoindole-1,3-diimine

Chemical Property of 1,3-Diimino-5,6-bis(octyloxy)isoindoline

Chemical Property:

• Vapor Pressure: 1.5E-11mmHg at 25°C
• Melting Point: 122-125 °C(lit.)
• Refractive Index: 1.544
• Boiling Point: 535.7°C at 760 mmHg
• Flash Point: 277.8°C
• PSA: 78.19000
• Density: 1.08g/cm³
• LogP: 6.94740
• XLogP3: 7.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 16
• Exact Mass: 401.30422750
• Heavy Atom Count: 29
• Complexity: 495

Purity/Quality:

98%min ^*data from raw suppliers

1,3-Diimino-5,6-bis(octyloxy)isoindoline 98% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC1=C(C=C2C(=C1)C(=NC2=N)N)OCCCCCCCC
• Uses: reactant in template condensation reactionreactant in synthesis of nonmetalated triazolephthalocyanine derivativesreactant for synthesis of Group VIA metal octaalkoxymetallophthalocyaninesreactant for preparation of nickel and zinc phthalocyaninato-triazolehemiporphyrazinato complexesreactant for preparation of unsymmetric substituted push-pull phthalocyanines

Technology Process of 1,3-Diimino-5,6-bis(octyloxy)isoindoline

There total 4 articles about 1,3-Diimino-5,6-bis(octyloxy)isoindoline 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:

4,5-dibromobenzene-1,2-diol (2563-26-0) → 1,3-dihydro-1,3-diimino-5,6-bis(octyloxy)isoindole (118156-18-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 77 percent / K₂CO₃ / dimethylformamide / 5 h / 80 °C

2: 63 percent / dimethylformamide / 5 h / Heating

3: Na, NH₃ (gas) / 1.) 1 h, r.t.; 2.) 4 h, 60 deg C

With ammonia; sodium; potassium carbonate; In N,N-dimethyl-formamide;

Reference yield:

1,2-Dibromo-4,5-bis(octyloxy)benzene (118132-04-0) → 1,3-dihydro-1,3-diimino-5,6-bis(octyloxy)isoindole (118156-18-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 63 percent / dimethylformamide / 5 h / Heating

2: Na, NH₃ (gas) / 1.) 1 h, r.t.; 2.) 4 h, 60 deg C

With ammonia; sodium; In N,N-dimethyl-formamide;

Reference yield:

benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) → 1,3-dihydro-1,3-diimino-5,6-bis(octyloxy)isoindole (118156-18-6)

Guidance literature:

Multi-step reaction with 4 steps

1: 85.5 percent / Br₂ / acetic acid / 5 h / 10 °C

2: 77 percent / K₂CO₃ / dimethylformamide / 5 h / 80 °C

3: 63 percent / dimethylformamide / 5 h / Heating

4: Na, NH₃ (gas) / 1.) 1 h, r.t.; 2.) 4 h, 60 deg C

With ammonia; bromine; sodium; potassium carbonate; In acetic acid; N,N-dimethyl-formamide;

upstream raw materials:

1,2-dicyano-4,5-bis(n-octyloxy)benzene

4,5-dibromobenzene-1,2-diol

1,2-Dibromo-4,5-bis(octyloxy)benzene

benzene-1,2-diol

Downstream raw materials:

Ni[(C₈H₁₇O)2C₈H₂N₂]4

((OC₈H₁₇)2C₆H₂)3C₈H₂N₈Ni

1,2-dicyano-4,5-bis(n-octyloxy)benzene

2,3,9,10,16,17,23,24-octakis(octyloxy)-19H,31H-phthalocyanine

Refernces