1-chloro-3-isothiocyanatopropane

• ChemBase ID: 9710
• Molecular Formular: C4H6ClNS
• Molecular Mass: 135.61514
• Monoisotopic Mass: 134.99094788
• SMILES: C(CCl)CN=C=S
• Canonical SMILES: ClCCCN=C=S
• InChI: InChI=1S/C4H6ClNS/c5-2-1-3-6-4-7/h1-3H2
• InChIKey: ZGFOBQSQLJDLKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-isothiocyanatopropane
• IUPAC Traditional name: 1-chloro-3-isothiocyanatopropane
• Synonyms: 3-Chloropropyl isothiocyanate

Database IDs

• CAS Number: 2799-72-6
• MDL Number: MFCD00041131
• PubChem SID: 160973017
• PubChem CID: 137713

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7940997
• LogD (pH = 7.4): 1.7940997
• Log P: 1.7940997
• Molar Refractivity: 35.5378 cm^3
• Polarizability: 13.796015 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130°C/35mm
• Density: 1.18

Safety Information

• Storage Warning: TOXIC, CORROSIVE
• TSCA Listed: false

Product Information

• Purity: 98%