5-Isothiocyanato-1,10-phenanthroline

Base Information

• Chemical Name: 5-Isothiocyanato-1,10-phenanthroline
• CAS No.: 75618-99-4
• Molecular Formula: C13H7N3S
• Molecular Weight: 237.04
• DSSTox Substance ID: DTXSID50392422
• Nikkaji Number: J1.962.477C
• Mol file: 75618-99-4.mol

Synonyms:5-isothiocyanato-1,10-phenanthroline;75618-99-4;1,10-Phenanthroline,5-isothiocyanato-;SCHEMBL913270;DTXSID50392422

Chemical Property of 5-Isothiocyanato-1,10-phenanthroline

Chemical Property:

• Boiling Point: 468.4 °C at 760 mmHg
• Flash Point: 237.1 °C
• PSA: 70.23000
• Density: 1.32 g/cm³
• LogP: 3.51730
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 237.03606841
• Heavy Atom Count: 17
• Complexity: 327

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=CC(=C3C=CC=NC3=C2N=C1)N=C=S

Technology Process of 5-Isothiocyanato-1,10-phenanthroline

There total 2 articles about 5-Isothiocyanato-1,10-phenanthroline 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:

5-Nitro-1,10-phenanthroline (4199-88-6) → 5-isothiocyanato-1,10-phenanthroline (75618-99-4)

Guidance literature:

Multi-step reaction with 2 steps

1: H₂ / Pd/C / N,N-dimethyl-acetamide / 48 h

2: 1.18 g / sodium acetate / N,N-dimethyl-acetamide; H₂O; acetone / 0.08 h

With hydrogen; sodium acetate; palladium on activated charcoal; In N,N-dimethyl acetamide; water; acetone;

DOI:10.1134/S1070428006040129

Reference yield:

1,10-phenanthroline-5-amine (54258-41-2) + thiophosgene (463-71-8) → 5-isothiocyanato-1,10-phenanthroline (75618-99-4)

Guidance literature:

With sodium acetate; In N,N-dimethyl acetamide; water; acetone; for 0.0833333h;

DOI:10.1134/S1070428006040129

upstream raw materials:

1,10-phenanthroline-5-amine

thiophosgene

5-Nitro-1,10-phenanthroline

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