Tert-butyl 3-bromo-4-methylbenzoate

Base Information

• Chemical Name: Tert-butyl 3-bromo-4-methylbenzoate
• CAS No.: 160952-57-8
• Molecular Formula: C12H15BrO2
• Molecular Weight: 271.154
• European Community (EC) Number: 964-670-4
• DSSTox Substance ID: DTXSID20476526
• Wikidata: Q82307982
• Mol file: 160952-57-8.mol

Synonyms:tert-butyl 3-bromo-4-methylbenzoate;160952-57-8;t-butyl 3-bromo-4-methylbenzoate;Benzoic acid, 3-bromo-4-methyl-, 1,1-dimethylethyl ester;SCHEMBL3527319;DTXSID20476526;RZOLYFYFBRHPQS-UHFFFAOYSA-N;AKOS017581029;FT-0716577;EN300-332153;A1-25245

Chemical Property of Tert-butyl 3-bromo-4-methylbenzoate

Chemical Property:

• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 270.02554
• Heavy Atom Count: 15
• Complexity: 232

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)C(=O)OC(C)(C)C)Br

Technology Process of Tert-butyl 3-bromo-4-methylbenzoate

There total 9 articles about Tert-butyl 3-bromo-4-methylbenzoate 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: 95.0%

3-bromo-4-methylbenzoic acid (7697-26-9) → 3-bromo-4-methylbenzoic acid tert-butyl ester (160952-57-8)

Guidance literature:

With trifluorormethanesulfonic acid; sodium hydrogencarbonate;

Reference yield: 91.0%

3-bromo-4-methylbenzoic acid (7697-26-9) + isobutene (115-11-7,15220-85-6) → 3-bromo-4-methylbenzoic acid tert-butyl ester (160952-57-8)

Guidance literature:

With trifluorormethanesulfonic acid; In diethyl ether; at -78 - 20 ℃;

DOI:10.1016/0040-4039(94)02273-E

Reference yield: 82.0%

→ 3-bromo-4-methylbenzoic acid tert-butyl ester (160952-57-8)

Guidance literature:

In tetrahydrofuran; n-heptane; ethyl acetate;

upstream raw materials:

3-bromo-4-methylbenzoic acid

isobutene

tert-butyl alcohol

potassium tert-butylate

Downstream raw materials:

C₃₁H₃₉N₂O₂Si⁽¹⁺⁾*Cl^(1-)

SiRMe-6COOH

C₁₂H₁₃Br₃O₂

{7-[(4-{Amino-[(E)-benzyloxycarbonylimino]-methyl}-phenyl)-methyl-carbamoyl]-3-oxo-2-phenethyl-2,3,4,5-tetrahydro-1H-benzo[c]azepin-4-yl}-acetic acid methyl ester

Refernces

• 1、 Sung, June,Rho, Jun Gi,Jeon, Gyeong G.,Chu, Yeonjeong,Min, Jun Sik,Lee, Sanghee,Kim, Jong H.,Kim, Wook,Kim, Eunha. "A New Infrared Probe Targeting Mitochondria via Regulation of Molecular Hydrophobicity". . p. 210 - 217. Retrieved 2019.
• 2、 -. "HYDROPHILIC SILICON-RHODAMINE FLUORESCENT PROBES AND USE THEREOF". Paragraph 0018; 0058; 0059; 0060. . Retrieved 2020/11/30.