3-tert-Butylbenzoic acid

Base Information

• Chemical Name: 3-tert-Butylbenzoic acid
• CAS No.: 7498-54-6
• Molecular Formula: C11H14 O2
• Molecular Weight: 178.231
• Hs Code.: 2916399090
• European Community (EC) Number: 630-090-2
• NSC Number: 407552
• UNII: BF4ZW1Y08W
• DSSTox Substance ID: DTXSID30225941
• Nikkaji Number: J136.413H
• Wikidata: Q27274632
• ChEMBL ID: CHEMBL306207
• Mol file: 7498-54-6.mol

Synonyms:3-tert-Butylbenzoic acid;7498-54-6;3-(tert-Butyl)benzoic acid;m-tert-butylbenzoic acid;3-tert-Butyl-benzoic acid;Benzoic acid, 3-(1,1-dimethylethyl)-;BF4ZW1Y08W;MFCD01463861;NSC-407552;UNII-BF4ZW1Y08W;NSC407552;m-t-butylbenzoic acid;3-t-butylbenzoic acid;SCHEMBL179538;CHEMBL306207;DTXSID30225941;PWEJHEZAHNQSHP-UHFFFAOYSA-N;3-(1,1-Dimethylethyl)benzoic acid;BENZOIC ACID, M-TERT-BUTYL-;CL9204;AKOS006344195;CS-W021782;NSC 407552;SY065385;TS-02481;EN300-91465;AE-562/12222709;Q27274632;Z1201621071;Benzoicacid, 3-(1,1-dimethylethyl)-

Chemical Property of 3-tert-Butylbenzoic acid

Chemical Property:

• Vapor Pressure: 0.00126mmHg at 25°C
• Melting Point: 127-127.6℃
• Refractive Index: 1.5201 (estimate)
• Boiling Point: 286°Cat760mmHg
• PKA: 4.20(at 25℃)
• Flash Point: 136°C
• PSA: 37.30000
• Density: 1.056g/cm³
• LogP: 2.68230
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 191

Purity/Quality:

99%, ^*data from raw suppliers

3-tert-ButylbenzoicAcid ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38-22
• Safety Statements: 22-26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-tert-Butylbenzoic acid

There total 25 articles about 3-tert-Butylbenzoic 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: 85.0%

m-t-butyltoluene (1075-38-3) → 3-t-Butylbenzoic acid (7498-54-6)

Guidance literature:

With nitric acid; In water; at 135 - 150 ℃; for 6h;

Reference yield:

4-tert-butyltoluene (98-51-1) + m-t-butyltoluene (1075-38-3) → 4-(1,1-dimethylethyl)benzoic acid (98-73-7) + 3-t-Butylbenzoic acid (7498-54-6)

Guidance literature:

4-tert-butyltoluene; m-t-butyltoluene; With potassium permanganate; In pyridine; water; at 20 - 100 ℃;

Heating / reflux;

Reference yield:

formic acid (64-18-6) + tert-butylbenzene (253185-03-4,253185-04-5) → 4-(1,1-dimethylethyl)benzoic acid (98-73-7) + 3-t-Butylbenzoic acid (7498-54-6)

Guidance literature:

With dipotassium peroxodisulfate; trifluoroacetic acid; palladium(II) trifluoroacetate; at 80 ℃; for 70h;

DOI:10.1021/ol049166l

upstream raw materials:

tert-butylbenzene

m-t-butyltoluene

1-tert-butyl-3-isopropylbenzene

1-tert-butyl-3-chloro-benzene

Downstream raw materials:

3-(tert-butyl)benzoyl chloride

1-(3-(tert-butyl)phenyl)ethan-1-one

(+/-)-trans-3-tert-butyl-cyclohexanecarboxylic acid

(+/-)-cis-3-tert-butyl-cyclohexanecarboxylic acid

Refernces

• 1、 -. "COMPOUNDS USEFUL AS ANTAGONISTS OF CCR2". Page/Page column 52. . Retrieved 2008/06/13.
• 2、 -. "QUINOXALINES AS B RAF INHIBITORS". Page/Page column 80-81. . Retrieved 2010/11/08.