4-[[2-(2,4-Dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid

Base Information

• Chemical Name: 4-[[2-(2,4-Dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid
• CAS No.: 531520-64-6
• Molecular Formula: C16H12Cl2N2O4S
• Molecular Weight: 399.25
• DSSTox Substance ID: DTXSID00403779
• Wikidata: Q82207572
• Mol file: 531520-64-6.mol

Synonyms:531520-64-6;4-[[2-(2,4-dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid;DTXSID00403779;AKOS000294007;4-[[[[(2,4-Dichlorophenoxy)acetyl]amino]thioxomethyl]amino]-benzoic acid

Chemical Property of 4-[[2-(2,4-Dichlorophenoxy)acetyl]carbamothioylamino]benzoic acid

Chemical Property:

• PKA: 4.23±0.10(Predicted)
• PSA: 123.24000
• Density: 1.549±0.06 g/cm3(Predicted)
• LogP: 4.49690
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 397.9894834
• Heavy Atom Count: 25
• Complexity: 501

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)NC(=S)NC(=O)COC2=C(C=C(C=C2)Cl)Cl