2-Bromo-5-fluorophenyl isothiocyanate

Base Information

• Chemical Name: 2-Bromo-5-fluorophenyl isothiocyanate
• CAS No.: 1027513-65-0
• Molecular Formula: C7H3BrFNS
• Molecular Weight: 232.07
• Hs Code.: 2930909090
• European Community (EC) Number: 671-355-2
• DSSTox Substance ID: DTXSID40395780
• Mol file: 1027513-65-0.mol

Synonyms:2-Bromo-5-fluorophenyl isothiocyanate;1-bromo-4-fluoro-2-isothiocyanatobenzene;1027513-65-0;Benzene, 1-bromo-4-fluoro-2-isothiocyanato-;SCHEMBL1023402;DTXSID40395780;CRB51365;2-bromo-5-fluorophenylisothiocyanate;MFCD00276607;AKOS037655279;PS-10299;J-000779

Chemical Property of 2-Bromo-5-fluorophenyl isothiocyanate

Chemical Property:

• Boiling Point: 287.2±30.0 °C(Predicted)
• PSA: 44.45000
• Density: 1.59±0.1 g/cm3(Predicted)
• LogP: 3.32250
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 230.91536
• Heavy Atom Count: 11
• Complexity: 181

Purity/Quality:

98%min ^*data from raw suppliers

2-Bromo-5-fluorophenylIsothiocyanate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)N=C=S)Br

Technology Process of 2-Bromo-5-fluorophenyl isothiocyanate

There total 1 articles about 2-Bromo-5-fluorophenyl 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:

→ 2-fluoro-5-bromophenyl isothiocyanate (1027513-65-0)

Guidance literature:

Reference yield: 63.0%

2-fluoro-5-bromophenyl isothiocyanate (1027513-65-0) + 2-(4-bromo-3-fluorophenyl)-1,3-dioxane (1202075-51-1) → C17H14BrF2NO2S (1257093-72-3)

Guidance literature:

With n-butyllithium; In tetrahydrofuran; at -78 ℃;

DOI:10.1021/ml100228m

Reference yield:

2-fluoro-5-bromophenyl isothiocyanate (1027513-65-0) → C17H13BrFNO2S (1257093-52-9)

Guidance literature:

Multi-step reaction with 2 steps

1: n-butyllithium / tetrahydrofuran / -78 °C

2: sodium carbonate / N,N-dimethyl-formamide / 110 °C

With n-butyllithium; sodium carbonate; In tetrahydrofuran; N,N-dimethyl-formamide;

DOI:10.1021/ml100228m

Downstream raw materials:

C₁₇H₁₄BrF₂NO₂S

1-(3-fluoro-4-(5-(2-fluorobenzyl)benzo[d]thiazol-2-yl)benzyl)azetidine-3-carboxylic acid

C₁₇H₁₃BrFNO₂S

C₁₉H₁₆BrFN₂O₂S