5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

Base Information

• Chemical Name: 5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine
• CAS No.: 177545-13-0
• Molecular Formula: C₆H₇F₃N₂
• Molecular Weight: 164.13
• Hs Code.: 2933998090
• European Community (EC) Number: 671-583-2
• DSSTox Substance ID: DTXSID30381692
• Nikkaji Number: J946.563D
• Mol file: 177545-13-0.mol

Synonyms:5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine;177545-13-0;7-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine;5-(trifluoromethyl)-2,3-dihydro-1~{H}-1,4-diazepine;SCHEMBL12315867;SCHEMBL16727818;DTXSID30381692;BTSAQDCLUZDSOR-UHFFFAOYSA-N;DQLAMAHCMYJIBW-UHFFFAOYSA-N;HMS1666M17;CCG-54407;MFCD02186431;STK349518;AKOS000309279;CS-0240628;FT-0619745;EN300-229415;3R-0693;5-trifluoromethyl-2,3-dihydro-1h-[1,4]diazepine;A812273;J-516442;SR-01000643504-1;(4E,6Z)-5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine;B2W

Chemical Property of 5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

Chemical Property:

• Vapor Pressure: 12.806mmHg at 25°C
• Melting Point: 148 °C
• Refractive Index: 1.459
• Boiling Point: 124.326°C at 760 mmHg
• Flash Point: 28.992°C
• PSA: 24.39000
• Density: 1.323g/cm³
• LogP: 0.87100
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 164.05613272
• Heavy Atom Count: 11
• Complexity: 193

Purity/Quality:

97% ^*data from raw suppliers

5-(Trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine >95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CN=CC=C(N1)C(F)(F)F

Technology Process of 5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine

There total 4 articles about 5-(trifluoromethyl)-2,3-dihydro-1H-1,4-diazepine 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: 92.0%

(E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one (59938-06-6) + ethylenediamine (107-15-3,85404-18-8) → 5-trifluoromethyl-2,3-dihydro-1,4-diazepine (177545-13-0)

Guidance literature:

In ethanol; at 20 - 80 ℃; for 24h;

DOI:10.1080/00397910008087370

Reference yield: 80.0%

Pentafluoroethyl iodide (354-64-3) + ethylenediamine (107-15-3,85404-18-8) + ethyl vinyl ether (109-92-2,25104-37-4) → 5-trifluoromethyl-2,3-dihydro-1,4-diazepine (177545-13-0)

Guidance literature:

In ethanol; at 80 ℃; for 8h;

DOI:10.1016/S0022-1139(98)00337-6

Reference yield: 77.0%

1,1,1-trifluoro-3-(isobutoxymethylene)-2-propanone (109317-76-2) + ethylenediamine (107-15-3,85404-18-8) → 5-trifluoromethyl-2,3-dihydro-1,4-diazepine (177545-13-0)

Guidance literature:

In xylene; for 0.25h; Irradiation; microwave irradiation;

DOI:10.1016/0040-4039(96)00402-9

upstream raw materials:

1,1,1-trifluoro-3-(isobutoxymethylene)-2-propanone

ethylenediamine

3,3,4,4,4-Pentafluoro-butyraldehyde

Pentafluoroethyl iodide

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