S-Pentachlorobutadienyl-N-acetylcysteine

Base Information

• Chemical Name: S-Pentachlorobutadienyl-N-acetylcysteine
• CAS No.: 89784-39-4
• Molecular Formula: C9H8 Cl5 N O3 S
• Molecular Weight: 0
• UNII: CC5RL57PPV
• Nikkaji Number: J448.320K,J540.257C
• Mol file: 89784-39-4.mol

Synonyms:HCBD-NAC;hexachlorobutadiene-N-acetylcysteine;N-acetyl-S-(1,2,3,4,4-pentachloro-1,3-butadienyl)cysteine;N-acetyl-S-(1,2,3,4,4-pentachlorobutadienyl)cysteine;N-acetyl-S-(pentachlorobutadienyl)-1-cysteine;N-acetyl-S-pentachloro-1,3-butadienylcysteine;PCBAC;PCBD-NAC;S-pentachlorobutadienyl-N-acetylcysteine

Chemical Property of S-Pentachlorobutadienyl-N-acetylcysteine

Chemical Property:

• Vapor Pressure: 6.41E-11mmHg at 25°C
• Boiling Point: 489.5°C at 760 mmHg
• Flash Point: 249.8°C
• PSA: 95.19000
• Density: 1.646g/cm³
• LogP: 4.68140
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 386.863803
• Heavy Atom Count: 19
• Complexity: 434

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC(CSC(=C(C(=C(Cl)Cl)Cl)Cl)Cl)C(=O)O
• Isomeric SMILES: CC(=O)N[C@@H](CS/C(=C(/C(=C(Cl)Cl)Cl)\Cl)/Cl)C(=O)O