3-(tert-Butoxycarbonyl)benzoic acid

Base Information

• Chemical Name: 3-(tert-Butoxycarbonyl)benzoic acid
• CAS No.: 33704-19-7
• Molecular Formula: C12H14 O4
• Molecular Weight: 222.241
• Hs Code.: 2918990090
• European Community (EC) Number: 629-997-6
• DSSTox Substance ID: DTXSID10375433
• Wikidata: Q82163967
• Mol file: 33704-19-7.mol

Synonyms:3-(tert-Butoxycarbonyl)benzoic acid;33704-19-7;3-[(2-methylpropan-2-yl)oxycarbonyl]benzoic Acid;3-(tert-Butoxycarbonyl)benzoicacid;3-[(tert-butoxy)carbonyl]benzoic acid;mono-(tert-Butyl) isophthalate;isophthalic acid mono-tert-butyl ester;SCHEMBL40750;tert-Butyl 3-carboxybenzoate;3-{[(1,1-dimethylethyl)oxy]carbonyl}benzoic acid;DTXSID10375433;OFILKMBFUQQLSU-UHFFFAOYSA-N;MFCD04037899;AKOS015838010;PS-5976;CS-0147128;FT-0676942;D94963;EN300-124636;A875212;Z1562158950

Chemical Property of 3-(tert-Butoxycarbonyl)benzoic acid

Chemical Property:

• Vapor Pressure: 9.79E-06mmHg at 25°C
• Melting Point: 152-153°C
• Refractive Index: 1.533
• Boiling Point: 357.6°Cat760mmHg
• PKA: 3.85±0.10(Predicted)
• Flash Point: 135.5°C
• PSA: 63.60000
• Density: 1.173g/cm³
• LogP: 2.34010
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 222.08920892
• Heavy Atom Count: 16
• Complexity: 277

Purity/Quality:

97% ^*data from raw suppliers

3-(tert-Butoxycarbonyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(tert-Butoxycarbonyl)benzoic acid

There total 2 articles about 3-(tert-Butoxycarbonyl)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: 64.0%

isophthalic acid 1-tert-butyl ester 3-methyl ester (1097776-71-0) → 3-{[(1,1-dimethylethyl)oxy]carbonyl}benzoic acid (33704-19-7)

Guidance literature:

isophthalic acid 1-tert-butyl ester 3-methyl ester; With water; lithium hydroxide; In 1,4-dioxane; at 20 - 60 ℃;

With sodium hydrogen sulfate; In ethyl acetate;

Reference yield:

→ 3-{[(1,1-dimethylethyl)oxy]carbonyl}benzoic acid (33704-19-7)

Guidance literature:

Diester, KOH;

DOI:10.1039/j39710002821

Reference yield: 98.0%

3-{[(1,1-dimethylethyl)oxy]carbonyl}benzoic acid (33704-19-7) + (S)-2-(2-amino-5-(diethylamino)phenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)isonicotinamide → (S)-tert-butyl 3-((4-(diethylamino)-2-(4-((1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl)pyridin-2-yl)phenyl)carbamoyl)benzoate

Guidance literature:

With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 60 ℃; for 1h;

upstream raw materials:

isophthalic acid 1-tert-butyl ester 3-methyl ester

Downstream raw materials:

5-(3-tert-butoxycarbonyl-phenyl)-oxazole-4-carboxylic acid methyl ester

1,1-dimethylethyl 3-(chlorocarbonyl)benzoate

3-({[6-(pyrazin-2-ylamino)-1,2,3,6-tetrahydro-2,4':2',4-terpyridin-4-yl]amino}carbonyl)benzoic acid

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