3-Propanoylbenzoic acid

Base Information

• Chemical Name: 3-Propanoylbenzoic acid
• CAS No.: 74380-71-5
• Molecular Formula: C10H10 O3
• Molecular Weight: 178.188
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID90551218
• Wikidata: Q82430759
• Mol file: 74380-71-5.mol

Synonyms:3-propanoylbenzoic acid;74380-71-5;3-PROPIONYLBENZOIC ACID;3-PROPIONYLBENZOICACID;MFCD02260860;SCHEMBL4667454;DTXSID90551218;GJXGVUOQOFRNKR-UHFFFAOYSA-N;ZCA38071;AKOS006277746;BS-24373

Chemical Property of 3-Propanoylbenzoic acid

Chemical Property:

• Vapor Pressure: 1.56E-05mmHg at 25°C
• Refractive Index: 1.55
• Boiling Point: 351.1°C at 760 mmHg
• Flash Point: 180.3°C
• PSA: 54.37000
• Density: 1.187g/cm³
• LogP: 1.97750
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 178.062994177
• Heavy Atom Count: 13
• Complexity: 210

Purity/Quality:

97% ^*data from raw suppliers

3-Propionylbenzoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)C1=CC(=CC=C1)C(=O)O

Technology Process of 3-Propanoylbenzoic acid

There total 7 articles about 3-Propanoylbenzoic acid 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: 78.0%

3-propionylbenzonitrile (50916-34-2) → 3-hydroxycarbonyl-propiophenone (74380-71-5)

Guidance literature:

With potassium hydroxide; In ethanol; for 2h; Heating;

DOI:10.1016/S0040-4020(01)80835-8

Reference yield:

propanoic acid methyl ester (554-12-1) + diisopropyl isophthalate (1528-44-5) → isophthalic acid (121-91-5) + 3-hydroxycarbonyl-propiophenone (74380-71-5)

Guidance literature:

Yield given. Multistep reaction;

Reference yield:

propanoic acid methyl ester (554-12-1) + diethyl isophthalate (636-53-3) → isophthalic acid (121-91-5) + 3-hydroxycarbonyl-propiophenone (74380-71-5)

Guidance literature:

Yield given. Multistep reaction;

upstream raw materials:

propanoic acid methyl ester

dimethyl Isophthalate

diisopropyl isophthalate

diethyl isophthalate

Downstream raw materials:

3-propionylbenzoyl chloride

C₁₇H₂₃NO₂

3-benzoyl-α-chloro-propiophenone

1-(3-benzoylphenyl)propan-1-one