4-Oxo-5-thiocyanatopentanoic acid

Base Information

• Chemical Name: 4-Oxo-5-thiocyanatopentanoic acid
• CAS No.: 5440-64-2
• Molecular Formula: C6H7 N O3 S
• Molecular Weight: 173.19
• NSC Number: 20415
• DSSTox Substance ID: DTXSID30281143
• Wikidata: Q82014925
• Mol file: 5440-64-2.mol

Synonyms:5440-64-2;4-oxo-5-thiocyanatopentanoic acid;NSC20415;DTXSID30281143;NSC-20415

Chemical Property of 4-Oxo-5-thiocyanatopentanoic acid

Chemical Property:

• Vapor Pressure: 6.94E-07mmHg at 25°C
• Boiling Point: 381.7°Cat760mmHg
• PKA: 4.44±0.17(Predicted)
• Flash Point: 184.7°C
• PSA: 103.46000
• Density: 1.367g/cm³
• LogP: 0.63458
• XLogP3: 0.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 173.01466426
• Heavy Atom Count: 11
• Complexity: 205

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
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MSDS Files:

Useful:

• Canonical SMILES: C(CC(=O)O)C(=O)CSC#N