2-Phenylthio-5-propionylphenylacetic acid

Base Information

• Chemical Name: 2-Phenylthio-5-propionylphenylacetic acid
• CAS No.: 103918-73-6
• Molecular Formula: C₁₇H₁₆O₃S
• Molecular Weight: 300.378
• DSSTox Substance ID: DTXSID00545840
• Nikkaji Number: J404.130E
• Wikidata: Q72499050
• Mol file: 103918-73-6.mol

Synonyms:103918-73-6;2-phenylthio-5-propionylphenylacetic acid;2-(2-(phenylthio)-5-propionylphenyl)acetic acid;2-(2-phenylsulfanyl-5-propanoylphenyl)acetic acid;SCHEMBL9630775;[2-(PHENYLSULFANYL)-5-PROPANOYLPHENYL]ACETIC ACID;DTXSID00545840;OIDXFJQJYOGXHS-UHFFFAOYSA-N;AKOS015913864;5-propionyl-2-phenylthiophenylacetic acid;2-Phenylthio-5-propionylphenyl acetic acid;2-(2-(phenylthio)-5-propionylphenyl)aceticacid;A896338

Chemical Property of 2-Phenylthio-5-propionylphenylacetic acid

Chemical Property:

• Vapor Pressure: 8.57E-11mmHg at 25°C
• Refractive Index: 1.631
• Boiling Point: 499.414 °C at 760 mmHg
• PKA: 4.01±0.10(Predicted)
• Flash Point: 255.837 °C
• PSA: 79.67000
• Density: 1.269 g/cm³
• LogP: 4.05760
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 300.08201554
• Heavy Atom Count: 21
• Complexity: 363

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Phenylthio-5-propionylphenylaceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)C1=CC(=C(C=C1)SC2=CC=CC=C2)CC(=O)O
• Uses: 2-Phenylthio-5-propionylphenylacetic Acid is a useful synthetic intermediate in the synthesis of Zaltoprofen (Z146000); an inhibitor of Cox-1 and Cox-2. Zaltoprofen preferentially inhibits Cox-2.