Ethyl 2-bromobenzoate

Base Information

• Chemical Name: Ethyl 2-bromobenzoate
• CAS No.: 6091-64-1
• Molecular Formula: C9H9BrO2
• Molecular Weight: 229.073
• Hs Code.: 29163990
• European Community (EC) Number: 228-034-3
• NSC Number: 10122
• DSSTox Substance ID: DTXSID80209751
• Nikkaji Number: J227.290C
• Wikidata: Q72473097
• Mol file: 6091-64-1.mol

Synonyms:Ethyl 2-bromobenzoate;6091-64-1;Benzoic acid, 2-bromo-, ethyl ester;2-Bromobenzoic Acid Ethyl Ester;2-bromo-benzoic acid ethyl ester;EINECS 228-034-3;MFCD00015443;ethyl-2-bromobenzoate;ethyl bromobenzoate;NSC10122;ethyl o-bromobenzoate;Brombenzoesaureathylester;Ethyl 2-bromobenzoate, 98%;SCHEMBL408906;2-Bromobezoic acid, ethyl ester;2-Bromobenzoic acid, ethyl ester;DTXSID80209751;NSC 10122;NSC-10122;AKOS008948012;AS-10646;SY004041;B1514;CS-0097784;FT-0611533

Chemical Property of Ethyl 2-bromobenzoate

Chemical Property:

• Appearance/Colour: clear yellow liquid
• Vapor Pressure: 0.0172mmHg at 25°C
• Refractive Index: n20/D 1.544(lit.)
• Boiling Point: 254.5 °C at 760 mmHg
• Flash Point: 110.1 °C
• PSA: 26.30000
• Density: 1.431 g/cm³
• LogP: 2.62580
• Storage Temp.: Store below +30°C.
• Solubility.: Dichloromethane, Ethyl Acetate
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 227.97859
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

99% ^*data from raw suppliers

Ethyl 2-Bromobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCOC(=O)C1=CC=CC=C1Br
• Uses: Ethyl 2-bromobenzoate is an intermediate of 7H-Benzo[c]fluorene, which is a polycyclic aomatic hydrocarbon (PAH) with mutagenic activity. 7H-Benzo[c]fluorene is a major DNA adduct-forming component of coal tar. Recent studies suggest that 7H-Benzo[c]fluorene may be capable of inducing lung tumors.

Technology Process of Ethyl 2-bromobenzoate

There total 13 articles about Ethyl 2-bromobenzoate 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: 88.0%

ethanol (64-17-5) + 2-bromobenzoic acid chloride (7154-66-7) → 2-bromobenzoic acid ethyl ester (6091-64-1)

Guidance literature:

With pyridine; dmap; In dichloromethane; at 0 ℃; for 24h; Reflux;

DOI:10.1021/om500315t

Reference yield: 87.0%

ethanol (64-17-5) + 2-bromobenzoic-acid (88-65-3) → 2-bromobenzoic acid ethyl ester (6091-64-1)

Guidance literature:

With sulfuric acid; for 6h; Heating;

DOI:10.1021/jo062159l

Reference yield: 81.0%

1-Bromo-2-iodobenzene (583-55-1) + carbon monoxide (201230-82-2) + sodium ethanolate (141-52-6) → 2-bromobenzoic acid ethyl ester (6091-64-1)

Guidance literature:

With bis-triphenylphosphine-palladium(II) chloride; ethanol; at 20 ℃; for 24h; under 760.051 Torr;

DOI:10.1021/ja909962f

upstream raw materials:

tetrachloromethane

ethanol

2,3-dibromo-cycloheptatrienone

2-bromobenzoic acid chloride

Downstream raw materials:

ethyl 2-(hex-1-yn-1-yl)benzoate

o-bromobenzyl alcohol

2-(2-formyl-phenoxy)-benzoic acid ethyl ester

pyrrolo[3,2,1-de]phenanthridin-7-one

Refernces

• 1、 Cheng, Wanqing,Fan, Jiangping,Guo, Yong,Han, Meiyue,Ma, Nannan,Yan, Xiaoting,Yang, Ruige. "Development of Novel (+)-Nootkatone Thioethers Containing 1,3,4-Oxadiazole/Thiadiazole Moieties as Insecticide Candidates against Three Species of Insect Pests". . p. 15544 - 15553. Retrieved 2022/01/03.
• 2、 -. "Oxazole ring-containing honokiol thioether derivative and preparation method and application thereof". Paragraph 0042-0044. . Retrieved 2021/08/11.