Ethyl 3-chlorobenzoate

Base Information

• Chemical Name: Ethyl 3-chlorobenzoate
• CAS No.: 1128-76-3
• Molecular Formula: C9H9ClO2
• Molecular Weight: 184.622
• Hs Code.: 2916399090
• European Community (EC) Number: 214-441-3
• NSC Number: 67339
• DSSTox Substance ID: DTXSID10150181
• Nikkaji Number: J99.469C
• Wikidata: Q63409542
• Mol file: 1128-76-3.mol

Synonyms:Ethyl 3-chlorobenzoate;1128-76-3;Benzoic acid, 3-chloro-, ethyl ester;3-Chlorobenzoic Acid Ethyl Ester;Ethyl m-chlorobenzoate;3-chloro-benzoic acid ethyl ester;Benzoic acid, m-chloro-, ethyl ester;AI3-11590;EINECS 214-441-3;MFCD00013634;ETHYL3-CHLOROBENZOATE;SCHEMBL197307;DTXSID10150181;3-Chlorobenzoic acid, ethyl ester;NSC67339;Benzoic acid,3-chloro-, ethyl ester;NSC 67339;NSC-67339;AKOS004911137;CS-W001093;DS-15798;SY021823;C1737;FT-0615466;A24230;J-520867;Q63409542

Chemical Property of Ethyl 3-chlorobenzoate

Chemical Property:

• Vapor Pressure: 0.0329mmHg at 25°C
• Refractive Index: 1.5220
• Boiling Point: 243 °C at 760 mmHg
• Flash Point: 115.2 °C
• PSA: 26.30000
• Density: 1.185 g/cm³
• LogP: 2.51670
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 184.0291072
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

97% ^*data from raw suppliers

Ethyl 3-Chlorobenzoate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(=O)C1=CC(=CC=C1)Cl

Technology Process of Ethyl 3-chlorobenzoate

There total 29 articles about Ethyl 3-chlorobenzoate 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: 99.0%

ethanol (64-17-5) + 3-chlorobenzoate (535-80-8) → 3-chloro-benzoic acid ethyl ester (1128-76-3)

Guidance literature:

With fluorosulfonyl fluoride; N-ethyl-N,N-diisopropylamine; In 1,2-dichloro-ethane; at 20 ℃; for 5h;

DOI:10.1055/s-0039-1690017

Reference yield: 87.0%

chloroethane (75-00-3) + 3-chlorobenzoate (535-80-8) → 3-chloro-benzoic acid ethyl ester (1128-76-3)

Guidance literature:

With 1,1'-(hexane-1,6-diyl)bis(1,8-diazabicyclo[5.4.0]undec-7-enium) dichlorine; In ethanol; water; at 70 ℃; for 2h; Green chemistry;

DOI:10.1007/s10562-017-2184-4

Reference yield: 85.0%

ethyl 2-bromo-5-chlorobenzoate (690260-91-4) → 3-chloro-benzoic acid ethyl ester (1128-76-3)

Guidance literature:

With C₅₅H₄₆N₄O₄W; potassium carbonate; N-ethyl-N,N-diisopropylamine; In acetonitrile; at 20 ℃; for 12h; Irradiation;

DOI:10.1039/d0sc01340d

upstream raw materials:

ethanol

m-Chlorobenzoyl chloride

3-chlorobenzoate

3,3-diethoxypentane

Downstream raw materials:

2-(3-chlorophenyl)propan-2-ol

(3-chlorophenyl)(diphenyl)methanol

3-chloro-N-hydroxybenzamide

3-chlorobenzhydrazide