1,3-Diisothiocyanatopropane

Base Information

• Chemical Name: 1,3-Diisothiocyanatopropane
• CAS No.: 109704-32-7
• Molecular Formula: C5H4 N2 S2
• Molecular Weight: 156.23
• European Community (EC) Number: 671-328-5
• DSSTox Substance ID: DTXSID901031712
• Nikkaji Number: J804.151B
• ChEMBL ID: CHEMBL3752304
• Mol file: 109704-32-7.mol

Synonyms:1,3-Diisothiocyanatopropane;1,3-Propane diisothiocyanate;109704-32-7;1,3-Propylene diisothiocyanate;52714-52-0;Propane, 1,3-diisothiocyanato-;1,3-propylenediisothiocyanate;1,3-Diisothiocyanatopropane #;SCHEMBL1854857;CHEMBL3752304;HSFDFWROECINQQ-UHFFFAOYSA-N;DTXSID901031712;MFCD08461845;AKOS006229277;FS-4936;FT-0606742;A802075;J-002318

Chemical Property of 1,3-Diisothiocyanatopropane

Chemical Property:

• Vapor Pressure: 0.00376mmHg at 25°C
• Melting Point: 31-34 °C(Solv: ligroine (8032-32-4))
• Refractive Index: 1.578
• Boiling Point: 147 °C
• Flash Point: 132.5°C
• PSA: 88.90000
• Density: 1.21
• LogP: 1.58210
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 157.99724055
• Heavy Atom Count: 9
• Complexity: 136

Purity/Quality:

98%min ^*data from raw suppliers

1,3-Propylenediisothiocyanate 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R34:Causes burns.
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R34:Causes burns.
• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R34:Causes burns.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CN=C=S)CN=C=S
• Uses: 1,?3-?Propylenediisothiocy?anate is a reagent used in the synthesis of thioureido derivatives of 2-?amino-?2-?deoxy-?D-?glucose for use as N-?acetyl-?β-?D-?hexosaminidase inhibitors.