4-Butoxybenzoyl chloride

Base Information

• Chemical Name: 4-Butoxybenzoyl chloride
• CAS No.: 33863-86-4
• Molecular Formula: C11H13 Cl O2
• Molecular Weight: 212.676
• Hs Code.: 29189900
• European Community (EC) Number: 251-703-6
• UNII: 3K3Z5A9NPP
• DSSTox Substance ID: DTXSID50187496
• Nikkaji Number: J32.752B
• Mol file: 33863-86-4.mol

Synonyms:4-Butoxybenzoyl chloride;33863-86-4;4-n-butoxybenzoyl chloride;4-n-Butoxybenzoylchloride;Benzoyl chloride, 4-butoxy-;p-Butoxybenzoyl chloride;4-Butoxy-benzoyl chloride;3K3Z5A9NPP;EINECS 251-703-6;p-butoxybenzoylchloride;UNII-3K3Z5A9NPP;4-butyloxy benzoyl chloride;4-n-butoxy benzoyl chloride;4-(n-butoxy)benzoyl chloride;SCHEMBL162987;4-(n-butyloxy)benzoyl chloride;4-Butoxybenzoyl chloride, 99%;DTXSID50187496;BENZOYL CHLORIDE, P-BUTOXY-;para-n-butoxy benzoic acid chloride;BBL014174;MFCD00000689;STL196601;AKOS000113875;VS-04221;BB 0244137;FT-0617935;E78178;EN300-239578;J-019347;F2146-0385

Chemical Property of 4-Butoxybenzoyl chloride

Chemical Property:

• Vapor Pressure: 0.000649mmHg at 25°C
• Refractive Index: n20/D 1.5495(lit.)
• Boiling Point: 309.2°Cat760mmHg
• Flash Point: 115°C
• PSA: 26.30000
• Density: 1.123g/cm³
• LogP: 3.24450
• Sensitive.: Moisture Sensitive
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 212.0604073
• Heavy Atom Count: 14
• Complexity: 174

Purity/Quality:

99% ^*data from raw suppliers

4-Butoxybenzoyl chloride ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC1=CC=C(C=C1)C(=O)Cl

Technology Process of 4-Butoxybenzoyl chloride

There total 13 articles about 4-Butoxybenzoyl chloride 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: 100.0%

4-butoxybenzoic acid (1498-96-0) → 4-(n-butyloxy)benzoyl chloride (33863-86-4)

Guidance literature:

4-butoxybenzoic acid; With N,N-dimethyl-formamide; In dichloromethane; at 0 ℃; for 0.0833333h;

With oxalyl dichloride; In dichloromethane; at 20 ℃; for 12h;

DOI:10.1021/jacs.0c13415

Reference yield:

4-hydroxy-benzoic acid (99-96-7) → 4-(n-butyloxy)benzoyl chloride (33863-86-4)

Guidance literature:

Multi-step reaction with 2 steps

1: KOH / ethanol

2: SOCl₂

With potassium hydroxide; thionyl chloride; In ethanol;

DOI:10.1080/10587250108025280 DOI:10.1080/10587250108025053 DOI:10.1080/10587250008024794 DOI:10.1080/10587250008024796

Reference yield:

methyl 4-hydroxylbenzoate (99-76-3,156291-94-0) → 4-(n-butyloxy)benzoyl chloride (33863-86-4)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate; acetone / Behandeln des Reaktionsprodukts mit wss. Kalilauge

2: thionyl chloride

With thionyl chloride; potassium carbonate; acetone;

DOI:10.1002/ardp.19362740204

upstream raw materials:

4-butoxybenzoic acid

4-hydroxy-benzoic acid

Ethyl 4-hydroxybenzoate

ethyl 4-butoxybenzoate

Downstream raw materials:

4-butoxy-benzoic acid-(1,1-dimethyl-3-piperidino-propyl ester)

4-butoxy-benzoic acid-(2,2-dimethyl-3-piperidino-propyl ester)

4-butoxy-benzoic acid-[2,2-dimethyl-3-(4-methyl-piperidino)-propylester]; hydrochloride

4-butoxy-benzoic acid-(1-phenyl-2-pyrrolidino-ethyl ester); hydrochloride

Refernces

• 1、 Li, Zezhong,Xin, Weixiang,Wang, Qing,Zhu, Mingyan,Zhou, Huchen. "Design and synthesis of N-(3-sulfamoylphenyl)amides as Trypanosoma brucei leucyl-tRNA synthetase inhibitors". . . Retrieved 2021/03/16.
• 2、 Acar, Cemre,Yal??n, Gozde,Ertan-Bolelli, Tu?ba,Kaynak Onurda?, Fatma,?kten, Suzan,?ener, Funda,Y?ld?z, ?lkay. "Synthesis and molecular docking studies of some novel antimicrobial benzamides". . . Retrieved 2019/11/19.