1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-

Base Information

• Chemical Name: 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-
• CAS No.: 123529-37-3
• Molecular Formula: C10H10 N2 O S
• Molecular Weight: 206.26
• DSSTox Substance ID: DTXSID60154033
• Nikkaji Number: J595.154B
• Mol file: 123529-37-3.mol

Synonyms:123529-37-3;1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-;4-isothiocyanato-1-pyridin-3-ylbutan-1-one;4-Oxo-4-(3-pyridyl)butyl isothiocyanate;CCRIS 3149;SCHEMBL6326642;DTXSID60154033

Chemical Property of 1-Butanone, 4-isothiocyanato-1-(3-pyridinyl)-

Chemical Property:

• Vapor Pressure: 1.92E-06mmHg at 25°C
• Boiling Point: 394.9°Cat760mmHg
• Flash Point: 192.6°C
• PSA: 74.41000
• Density: 1.14g/cm³
• LogP: 2.14730
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 206.05138412
• Heavy Atom Count: 14
• Complexity: 236

Purity/Quality:

4-OXO-4-(3-PYRIDYL)-BUTYLISOTHIOCYANATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CN=C1)C(=O)CCCN=C=S