4-iodo-3-(trifluoromethoxy)benzoic Acid

Base Information

• Chemical Name: 4-iodo-3-(trifluoromethoxy)benzoic Acid
• CAS No.: 886762-67-0
• Molecular Formula: C8H4F3IO3
• Molecular Weight: 332.018
• Hs Code.: 2918999090
• DSSTox Substance ID: DTXSID70382461
• Wikidata: Q82173821
• Mol file: 886762-67-0.mol

Synonyms:4-iodo-3-(trifluoromethoxy)benzoic Acid;886762-67-0;DTXSID70382461;YZYRBLQNCPKVHL-UHFFFAOYSA-N;MFCD07368785;AKOS022171805;4-iodo-3-(trifluoromethoxy)benzoicAcid;PS-7019;CS-0045076;EN300-1608818;Z1509567919

Chemical Property of 4-iodo-3-(trifluoromethoxy)benzoic Acid

Chemical Property:

• PSA: 46.53000
• LogP: 2.88800
• Storage Temp.: 2-8°C
• Sensitive.: Light Sensitive/Air Sensitive
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 331.91573
• Heavy Atom Count: 15
• Complexity: 244

Purity/Quality:

97% ^*data from raw suppliers

4-Iodo-3-(trifluoromethoxy)benzoic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C(=O)O)OC(F)(F)F)I

Technology Process of 4-iodo-3-(trifluoromethoxy)benzoic Acid

There total 1 articles about 4-iodo-3-(trifluoromethoxy)benzoic Acid 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: 75.0%

4-amino-3-(trifluoromethoxy)benzoic acid (175278-22-5) → 4-iodo-3-(trifluoromethoxy)benzoic acid (886762-67-0)

Guidance literature:

4-amino-3-(trifluoromethoxy)benzoic acid; With hydrogenchloride; water; sodium nitrite; at 0 ℃; for 0.333333h;

With potassium iodide; In water; at 0 ℃; for 3h;

DOI:10.1016/j.bmcl.2011.05.122

Reference yield: 62.0%

4-iodo-3-(trifluoromethoxy)benzoic acid (886762-67-0) + tert-butyl alcohol (75-65-0) → tert-butyl 4-iodo-3-(trifluoromethoxy)benzoate (1323157-95-4)

Guidance literature:

With dmap; di-tert-butyl dicarbonate; In dichloromethane; for 24h; Reflux;

DOI:10.1016/j.bmcl.2011.05.122

Reference yield:

4-iodo-3-(trifluoromethoxy)benzoic acid (886762-67-0) → N-(2,6-diethylphenyl)-1-methyl-8-{[4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-2-(trifluoromethoxy)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide (1323157-84-1)

Guidance literature:

Multi-step reaction with 4 steps

1: dmap; di-tert-butyl dicarbonate / dichloromethane / 24 h / Reflux

2: tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; caesium carbonate; XPhos / 1,4-dioxane / 8 h / 90 °C / Inert atmosphere

3: trifluoroacetic acid / N,N-dimethyl-formamide / 20 °C

4: O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine / N,N-dimethyl-formamide / 24 h / 20 °C

With dmap; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; di-tert-butyl dicarbonate; caesium carbonate; O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; N-ethyl-N,N-diisopropylamine; trifluoroacetic acid; XPhos; In 1,4-dioxane; dichloromethane; N,N-dimethyl-formamide; 2: Buchwald-Hartwig coupling;

DOI:10.1016/j.bmcl.2011.05.122

upstream raw materials:

4-amino-3-(trifluoromethoxy)benzoic acid

Downstream raw materials:

N-(2,6-diethylphenyl)-1-methyl-8-{[4-{[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-2-(trifluoromethoxy)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide

N-(2,6-diethylphenyl)-1-methyl-8-{[4-{[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]carbonyl}-2-(trifluoromethoxy)phenyl]amino}-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide

N-(2,6-diethylphenyl)-8-{[4-{[4-(dimethylamino)piperidin-1-yl]carbonyl}-2-(trifluoromethoxy)phenyl]amino}-1-methyl-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide

N-(2,6-diethylphenyl)-1-methyl-8-({4-[(4-methyl-1,4-diazepan-1-yl)carbonyl]-2-(trifluoromethoxy)phenyl}amino)-4,5-dihydro-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide

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