2-[(3-Bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid

Base Information

• Chemical Name: 2-[(3-Bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid
• CAS No.: 535946-08-8
• Molecular Formula: C17H13BrCl2N2O4S
• Molecular Weight: 492.17
• DSSTox Substance ID: DTXSID30391019
• Wikidata: Q82188208
• Mol file: 535946-08-8.mol

Synonyms:535946-08-8;DTXSID30391019;2-[(3-bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid;AKOS000293853

Chemical Property of 2-[(3-Bromo-4-ethoxybenzoyl)carbamothioylamino]-3,5-dichlorobenzoic acid

Chemical Property:

• PKA: 2.72±0.36(Predicted)
• PSA: 130.28000
• Density: 1.687±0.06 g/cm3(Predicted)
• LogP: 5.77490
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 489.91565
• Heavy Atom Count: 27
• Complexity: 571

Purity/Quality:

2-[[[(3-BROMO-4-ETHOXYBENZOYL)AMINO]THIOXOMETHYL]AMINO]-3,5-DICHLORO-BENZOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC1=C(C=C(C=C1)C(=O)NC(=S)NC2=C(C=C(C=C2Cl)Cl)C(=O)O)Br