6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one

Base Information

Chemical Name:6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one
CAS No.:304854-45-3
Molecular Formula:C16H13 Cl F N O2
Molecular Weight:305.736
Hs Code.:2934999090
DSSTox Substance ID:DTXSID70432652
Wikidata:Q82246743
Pharos Ligand ID:WUNVQ6HLLR2T
ChEMBL ID:CHEMBL343306
Mol file:304854-45-3.mol

Synonyms:304854-45-3;6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one;CHEMBL343306;6-(3-Chloro-4-fluoro-phenyl)-4,4-dimethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one;SCHEMBL3870143;DTXSID70432652;PRCXSDHAGJJCKC-UHFFFAOYSA-N;BDBM50118691;6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-1H-3,1-benzoxazin-2-one;6-(3-Chloro-4-fluoro-phenyl)-4,4-dimethyl-1,4-dihydro-benzo [d] [1,3]oxazin-2-one;6-(3-Chloro-4fluoro-phenyl)-4,4-dimethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one

Suppliers and Price of 6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one

Supply Marketing:

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

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

American Custom Chemicals Corporation
6-(3-CHLORO-4-FLUOROPHENYL)-4,4-DIMETHYL-1H-BENZO[D][1,3]OXAZIN-2(4H)-ONE 98.00%
5MG
$ 499.47

Total 4 raw suppliers

Chemical Property of 6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one

Chemical Property:

Boiling Point:381.8±42.0 °C(Predicted)
PKA:13.10±0.40(Predicted)
PSA：38.33000
Density:1.275±0.06 g/cm3(Predicted)
LogP:5.08130
XLogP3:4
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:1
Exact Mass:305.0618845
Heavy Atom Count:21
Complexity:417

Purity/Quality:

99% ^*data from raw suppliers

6-(3-CHLORO-4-FLUOROPHENYL)-4,4-DIMETHYL-1H-BENZO[D][1,3]OXAZIN-2(4H)-ONE 98.00% ^*data from reagent suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC1(C2=C(C=CC(=C2)C3=CC(=C(C=C3)F)Cl)NC(=O)O1)C

Technology Process of 6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one

There total 5 articles about 6-(3-chloro-4-fluorophenyl)-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one 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:

: 60811-21-4
1-bromo-3-chloro-4-fluorobenzene

: 304853-90-5
(1,4-dihydro-4,4-dimethyl-2-oxo-2H-3,1-benzoxazin-6-yl)boronic acid

: 304854-45-3
6-(3-Chloro-4-fluoro-phenyl)-4,4-dimethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one

Guidance literature:: With tetrakis(triphenylphosphine) palladium⁽⁰⁾; sodium carbonate; In 1,2-dimethoxyethane; water; at 85 ℃; for 3h;
DOI:10.1021/jm025555e

Reference yield:

: 60811-21-4
1-bromo-3-chloro-4-fluorobenzene

: 21440-97-1
brofoxine

: 304854-45-3
6-(3-Chloro-4-fluoro-phenyl)-4,4-dimethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one

Guidance literature:

Reference yield:

: 21440-97-1
brofoxine

: 304854-45-3
6-(3-Chloro-4-fluoro-phenyl)-4,4-dimethyl-1,4-dihydro-benzo[d][1,3]oxazin-2-one

Guidance literature:: Multi-step reaction with 2 steps

1.1: n-BuLi / tetrahydrofuran; hexane / 0.5 h / -78 °C

1.2: tetrahydrofuran; hexane / -78 - 20 °C

1.3: 81 percent / aq. hydrochloric acid / tetrahydrofuran; hexane / 20 °C

2.1: sodium carbonate; tetrakis(triphenylphosphine)palladium / 1,2-dimethoxy-ethane; H₂O / 3 h / 85 °C

With tetrakis(triphenylphosphine) palladium⁽⁰⁾; n-butyllithium; sodium carbonate; In tetrahydrofuran; 1,2-dimethoxyethane; hexane; water;
DOI:10.1021/jm025555e