3-Ethynylbenzoyl chloride

Base Information

• Chemical Name: 3-Ethynylbenzoyl chloride
• CAS No.: 143587-37-5
• Molecular Formula: C9H5 Cl O
• Molecular Weight: 164.591
• DSSTox Substance ID: DTXSID00601894
• Wikidata: Q82498755
• Mol file: 143587-37-5.mol

Synonyms:3-Ethynylbenzoyl chloride;143587-37-5;Benzoyl chloride, 3-ethynyl- (9CI);m-ethynylbenzoyl chloride;Benzoyl chloride, 3-ethynyl-;SCHEMBL1636076;DTXSID00601894;LHAMNFYQGUXJTI-UHFFFAOYSA-N;DB-286014

Chemical Property of 3-Ethynylbenzoyl chloride

Chemical Property:

• PSA: 17.07000
• LogP: 2.04690
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 164.0028925
• Heavy Atom Count: 11
• Complexity: 201

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC1=CC(=CC=C1)C(=O)Cl

Technology Process of 3-Ethynylbenzoyl chloride

There total 8 articles about 3-Ethynylbenzoyl 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: 66.0%

→ 3-ethynylbenzoyl chloride (143587-37-5) + ethyl 3-(ethynyl)benzoate (178742-95-5)

Guidance literature:

Reference yield:

3-ethynylbenzoic acid (10601-99-7) → 3-ethynylbenzoyl chloride (143587-37-5)

Guidance literature:

With thionyl chloride; In Ar;

Reference yield:

phenol (108-95-2,27073-41-2) → 3-ethynylbenzoyl chloride (143587-37-5)

Guidance literature:

With pyridine; In dichloromethane;

upstream raw materials:

phenol

3-ethynylbenzoic acid

methyl 3-ethynylbenzoate

3-Iodobenzoic acid

Downstream raw materials:

3-ethynyl-N,N-diisopropylbenzamide