3-Butylbenzoyl chloride

Base Information

• Chemical Name: 3-Butylbenzoyl chloride
• CAS No.: 54887-21-7
• Molecular Formula: C₁₁H₁₃ClO
• Molecular Weight: 196.677
• DSSTox Substance ID: DTXSID701313693
• Mol file: 54887-21-7.mol

Synonyms:3-butylbenzoyl chloride;54887-21-7;SCHEMBL8087128;SRULOCHGUCGEBM-UHFFFAOYSA-N;DTXSID701313693

Chemical Property of 3-Butylbenzoyl chloride

Chemical Property:

• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 196.0654927
• Heavy Atom Count: 13
• Complexity: 168

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCC1=CC(=CC=C1)C(=O)Cl

Technology Process of 3-Butylbenzoyl chloride

There total 4 articles about 3-Butylbenzoyl 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:

3-n-butylbenzoic acid (20651-72-3) → m-butylbenzoyl chloride (54887-21-7)

Guidance literature:

With thionyl chloride; Heating;

Reference yield:

4-Butylaniline (104-13-2) → m-butylbenzoyl chloride (54887-21-7)

Guidance literature:

Multi-step reaction with 4 steps

1: (i) AcOH, (ii) Br₂, (iii) aq. HCl

2: (i) aq. NaNO₂, H₂SO₄, (ii) Cu

3: (i) Mg, EtBr, Et₂O, (ii) /BRN= 1900390/

4: SOCl₂ / Heating

With thionyl chloride;

Reference yield:

1-bromo-3-n-butylbenzene (54887-20-6) → m-butylbenzoyl chloride (54887-21-7)

Guidance literature:

Multi-step reaction with 2 steps

1: (i) Mg, EtBr, Et₂O, (ii) /BRN= 1900390/

2: SOCl₂ / Heating

With thionyl chloride;

upstream raw materials:

3-n-butylbenzoic acid

4-Butylaniline

1-bromo-3-n-butylbenzene

2-bromo-4-butylaniline

Downstream raw materials:

3-Butyl-benzoic acid 2-diethylamino-ethyl ester

(S)-3-(3'-butylbenzoylamino)-azepan-2-one