CID 13487068

Base Information

Chemical Name:CID 13487068
CAS No.:96327-60-5
Molecular Formula:C₁₅H₈F₅NO₃
Molecular Weight:345.225
Hs Code.:
ChEMBL ID:CHEMBL9098
DSSTox Substance ID:DTXSID501025173
Nikkaji Number:J1.543.781B

Synonyms:CHEMBL9098;96327-60-5;DTXSID501025173;5-(2,3,4,5,6-Pentafluorobenzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

Suppliers and Price of CID 13487068

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

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Total 0 raw suppliers

Chemical Property of CID 13487068

Chemical Property:

XLogP3:2.4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:8
Rotatable Bond Count:3
Exact Mass:345.04243393
Heavy Atom Count:24
Complexity:519

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:

Useful:

Canonical SMILES:C1CN2C(=CC=C2C(=O)C3=C(C(=C(C(=C3F)F)F)F)F)C1C(=O)O

Technology Process of CID 13487068

There total 3 articles about CID 13487068 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: 80.0%

: 96327-19-4
5-Pentafluorobenzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid methyl ester

: 96327-60-5
5-(pentafluorobenzoyl)-1,2-dihydro-3H-pyrrolo[1,2-a]pyrrole-1-carboxylic acid

Guidance literature:: With formic acid; toluene-4-sulfonic acid; for 48h; Ambient temperature;
DOI:10.1021/jm00146a011

Reference yield:

pentafluorobenzoylchloride: 2251-50-5
pentafluorobenzoylchloride

: 96327-60-5
5-(pentafluorobenzoyl)-1,2-dihydro-3H-pyrrolo[1,2-a]pyrrole-1-carboxylic acid

Guidance literature:: Multi-step reaction with 2 steps

1: 93 percent / xylene / 1 h / Heating

2: 80 percent / 97percent HCOOH, p-toluenesulfonic acid / 48 h / Ambient temperature

With formic acid; toluene-4-sulfonic acid; In xylene;
DOI:10.1021/jm00146a011

Reference yield:

: 76786-65-7
methyl 2,3-dihydro-1H-pyrrolo[1,2-a]-pyrrole-1-carboxylate

: 96327-60-5
5-(pentafluorobenzoyl)-1,2-dihydro-3H-pyrrolo[1,2-a]pyrrole-1-carboxylic acid

Guidance literature:: Multi-step reaction with 2 steps

1: 93 percent / xylene / 1 h / Heating

2: 80 percent / 97percent HCOOH, p-toluenesulfonic acid / 48 h / Ambient temperature

With formic acid; toluene-4-sulfonic acid; In xylene;
DOI:10.1021/jm00146a011