3-Bromo-4-fluorobenzylisocyanide

Base Information

• Chemical Name: 3-Bromo-4-fluorobenzylisocyanide
• CAS No.: 728920-04-5
• Molecular Formula: C8H5BrFN
• Molecular Weight: 214.037
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID40373664
• Wikidata: Q82161938
• Mol file: 728920-04-5.mol

Synonyms:3-Bromo-4-fluorobenzylisocyanide;2-bromo-1-fluoro-4-(isocyanomethyl)benzene;728920-04-5;SCHEMBL318499;DTXSID40373664;UBMUPMXVMRQQLA-UHFFFAOYSA-N;AKOS015959030;EN300-1914136

Chemical Property of 3-Bromo-4-fluorobenzylisocyanide

Chemical Property:

• PSA: 0.00000
• LogP: 2.23820
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 212.95894
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

98%min ^*data from raw suppliers

3-BROMO-4-FLUOROBENZYLISOCYANIDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: [C-]#[N+]CC1=CC(=C(C=C1)F)Br

Technology Process of 3-Bromo-4-fluorobenzylisocyanide

There total 1 articles about 3-Bromo-4-fluorobenzylisocyanide 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: 58.0%

N-(3-bromo-4-fluorobenzyl)formamide (1174731-57-7) → 2-bromo-1-fluoro-4-(isocyanomethyl)benzene (728920-04-5)

Guidance literature:

With N-ethyl-N,N-diisopropylamine; trichlorophosphate; In dichloromethane; at 20 ℃; for 2.5h; Cooling with ice;

Reference yield: 75.0%

2-bromo-1-fluoro-4-(isocyanomethyl)benzene (728920-04-5) + (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl (2E)-4,4,4-trifluoro-3-(3,4,5-trichloro-phenyl)but-2-enoate (1350374-96-7) → (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2-(3-bromo-4-fluorophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-3-carboxylate (1350476-12-8)

Guidance literature:

copper(II) oxide; In toluene; for 9h; Product distribution / selectivity; Reflux;

Reference yield: 61.0%

2-bromo-1-fluoro-4-(isocyanomethyl)benzene (728920-04-5) + methyl (2E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)buta-2-enoate (1354650-52-4) → methyl 2-(3-bromo-4-fluorophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-3-carboxylate (1354650-53-5)

Guidance literature:

copper(I) oxide; In toluene; for 10h; Reflux;

upstream raw materials:

N-(3-bromo-4-fluorobenzyl)formamide

Downstream raw materials:

(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2-(3-bromo-4-fluorophenyl)-4-(3,4,5-tri-chlorophenyl)-4-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-3-carboxylate

(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2-(3-bromo-4-fluorophenyl)-4-(3,4,5-tri-chlorophenyl)-4-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-3-carboxylate

(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2-(3-bromo-4-fluorophenyl)-4-(3,4,5-trichlorophenyl)-4-(trifluoromethyl)-3,4-dihydro-2H-pyrrole-3-carboxylate

methyl 5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-4-carboxylate

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