2,5-Dibromophenyl isothiocyanate

Base Information

• Chemical Name: 2,5-Dibromophenyl isothiocyanate
• CAS No.: 98041-67-9
• Molecular Formula: C7H3Br2NS
• Molecular Weight: 292.982
• Hs Code.: 2930909090
• European Community (EC) Number: 670-992-3
• DSSTox Substance ID: DTXSID70374144
• Mol file: 98041-67-9.mol

Synonyms:2,5-Dibromophenyl isothiocyanate;98041-67-9;1,4-dibromo-2-isothiocyanatobenzene;2,5-Dibromophenylisothiocyanate;MFCD00041041;SCHEMBL6153417;DTXSID70374144;YDA04167;CK2524;1,4-dibromo-2-isothiocyanato-benzene;AKOS012837356;Benzene, 1,4-dibromo-2-isothiocyanato-;BS-42461;SY032183;FT-0642356;A845796

Chemical Property of 2,5-Dibromophenyl isothiocyanate

Chemical Property:

• Appearance/Colour: off-white to light yellow solid
• Vapor Pressure: 0.000135mmHg at 25°C
• Melting Point: 49 °C
• Refractive Index: 1.666
• Boiling Point: 344 °C at 760 mmHg
• Flash Point: 161.9 °C
• PSA: 44.45000
• Density: 1.889 g/cm³
• LogP: 3.94590
• Storage Temp.: Keep Cold
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 292.83325
• Heavy Atom Count: 11
• Complexity: 179

Purity/Quality:

97% ^*data from raw suppliers

2,5-DibromophenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1Br)N=C=S)Br

Technology Process of 2,5-Dibromophenyl isothiocyanate

There total 1 articles about 2,5-Dibromophenyl isothiocyanate 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:

thiophosgene (463-71-8) + 2,5-dibromoaniline (3638-73-1) → 2,5-dibromophenyl isothiocyanate (98041-67-9)

Guidance literature:

With chloroform; water; at 15 ℃;

Reference yield:

(R)-2-amino-3-methylbutanol (4276-09-9,473-75-6) + 2,5-dibromophenyl isothiocyanate (98041-67-9) → C12H16Br2N2OS

Guidance literature:

In N,N-dimethyl-formamide; at 23 ℃; for 0.0333333h; Inert atmosphere;

DOI:10.1055/s-0036-1589086

Reference yield:

2,5-dibromophenyl isothiocyanate (98041-67-9) → (R)-N-(2,5-dibromophenyl)-4-isopropyl-4,5-dihydrothiazol-2-amine

Guidance literature:

Multi-step reaction with 2 steps

1: N,N-dimethyl-formamide / 0.03 h / 23 °C / Inert atmosphere

2: (methoxymethylidene)dimethylammonium methyl sulfate; sodium acetate / N,N-dimethyl-formamide / 23 °C / Inert atmosphere

With sodium acetate; (methoxymethylidene)dimethylammonium methyl sulfate; In N,N-dimethyl-formamide;

DOI:10.1055/s-0036-1589086

upstream raw materials:

thiophosgene

2,5-dibromoaniline

Downstream raw materials:

N,N'-bis-(2,5-dibromo-phenyl)-thiourea

(2,5-dibromo-phenyl)-thiourea

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