2-Hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-YL]benzoic acid, methyl ester

Base Information

• Chemical Name: 2-Hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-YL]benzoic acid, methyl ester
• CAS No.: 165963-72-4
• Molecular Formula: C10H7 F3 N2 O3
• Molecular Weight: 260.17
• UNII: LH2F35PYQ4
• DSSTox Substance ID: DTXSID70438290
• Mol file: 165963-72-4.mol

Synonyms:165963-72-4;2-HYDROXY-4-[3-(TRIFLUOROMETHYL)-3H-DIAZIRIN-3-YL]BENZOIC ACID, METHYL ESTER;Methyl 2-hydroxy-4-[3-(trifluoromethyl)diazirin-3-yl]benzoate;Methyl 2-hydroxy-4-(3-(trifluoromethyl)-3H-diazirin-3-yl)benzoate;Benzoic acid, 2-hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]-, methyl ester;methyl 2-hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoate;starbld0047824;LH2F35PYQ4;DTXSID70438290;UESDLZIPGDGBBE-UHFFFAOYSA-N;AKOS030240599;AT20402;FT-0670194;EN300-18666316;J-010246;Methyl 2-hydroxy-4-[3-(trifluoromethyl)-3H-diaziren-3-yl]benzoate;2-Hydroxy-4-[3-trifluoromethyl-3H-diazirin-3-yl]benzoic Acid, Methyl Ester

Chemical Property of 2-Hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-YL]benzoic acid, methyl ester

Chemical Property:

• Vapor Pressure: 0.000626mmHg at 25°C
• Melting Point: 47-49°C
• Refractive Index: 1.555
• Boiling Point: 300.5°C at 760 mmHg
• Flash Point: 135.5°C
• PSA: 71.25000
• Density: 1.57g/cm³
• LogP: 1.23090
• Storage Temp.: Amber Vial, -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 260.04087658
• Heavy Atom Count: 18
• Complexity: 377

Purity/Quality:

97% ^*data from raw suppliers

2-Hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-yl]benzoicAcid,MethylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=C(C=C1)C2(N=N2)C(F)(F)F)O
• Uses: A photoaffinity reagent A photoaffinity reagent.

Technology Process of 2-Hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-YL]benzoic acid, methyl ester

There total 7 articles about 2-Hydroxy-4-[3-(trifluoromethyl)-3H-diazirin-3-YL]benzoic acid, methyl ester 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: 98.0%

2-Methoxy-4-<3-(trifluoromethyl)-3H-diazirin-3-yl>benzoic acid methyl ester (154187-50-5) → 2-Hydroxy-4-<3-(trifluoromethyl)-3H-diazirin-3-yl>benzoic acid methyl ester (165963-72-4)

Guidance literature:

With boron tribromide; In dichloromethane; at 0 ℃; for 0.5h;

DOI:10.1021/jo00081a017

Reference yield:

3-methoxyphenyl bromide (2398-37-0) → 2-Hydroxy-4-<3-(trifluoromethyl)-3H-diazirin-3-yl>benzoic acid methyl ester (165963-72-4)

Guidance literature:

Multi-step reaction with 7 steps

1: 1.) Mg / 1.) THF, 2.) THF, r.t., 2 h

2: 96 percent / hydroxylamine hydrochloride, pyridine / ethanol / 12 h / 60 °C

3: Et₃N, (N,N-dimethylamino)pyridine / CH₂Cl₂ / 0.75 h / Ambient temperature

4: liq. NH₃ / CH₂Cl₂ / 18 h / Ambient temperature

5: 77 percent / tert-butyl hypochlorite, Et₃N / ethanol; 2-methyl-propan-2-ol / 2 h / Ambient temperature

6: 1.) thallium(III) trifluoroacetate, 2.) PdCl₂, LiCl, MgO / 1.) TFA, r.t., 24 h, 2.) r.t., 43 h

7: 98 percent / BBr₃ / CH₂Cl₂ / 0.5 h / 0 °C

With pyridine; dmap; tert-butylhypochlorite; hydroxylamine hydrochloride; ammonia; magnesium oxide; boron tribromide; magnesium; triethylamine; lithium chloride; palladium dichloride; thallium(III) trifluoroacetate; In ethanol; dichloromethane; tert-butyl alcohol;

DOI:10.1021/jo00081a017

Reference yield:

2,2,2-trifluoro-1-(3-methoxyphenyl)ethanone (30724-22-2) → 2-Hydroxy-4-<3-(trifluoromethyl)-3H-diazirin-3-yl>benzoic acid methyl ester (165963-72-4)

Guidance literature:

Multi-step reaction with 6 steps

1: 96 percent / hydroxylamine hydrochloride, pyridine / ethanol / 12 h / 60 °C

2: Et₃N, (N,N-dimethylamino)pyridine / CH₂Cl₂ / 0.75 h / Ambient temperature

3: liq. NH₃ / CH₂Cl₂ / 18 h / Ambient temperature

4: 77 percent / tert-butyl hypochlorite, Et₃N / ethanol; 2-methyl-propan-2-ol / 2 h / Ambient temperature

5: 1.) thallium(III) trifluoroacetate, 2.) PdCl₂, LiCl, MgO / 1.) TFA, r.t., 24 h, 2.) r.t., 43 h

6: 98 percent / BBr₃ / CH₂Cl₂ / 0.5 h / 0 °C

With pyridine; dmap; tert-butylhypochlorite; hydroxylamine hydrochloride; ammonia; magnesium oxide; boron tribromide; triethylamine; lithium chloride; palladium dichloride; thallium(III) trifluoroacetate; In ethanol; dichloromethane; tert-butyl alcohol;

DOI:10.1021/jo00081a017

upstream raw materials:

2-Methoxy-4-<3-(trifluoromethyl)-3H-diazirin-3-yl>benzoic acid methyl ester

3-methoxyphenyl bromide

2,2,2-trifluoro-1-(3-methoxyphenyl)ethanone

2,2,2-Trifluoro-1-(3-methoxyphenyl)ethanone oxime

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