2-chloro-3-isothiocyanatoprop-1-ene

• ChemBase ID: 64820
• Molecular Formular: C4H4ClNS
• Molecular Mass: 133.59926
• Monoisotopic Mass: 132.97529781
• SMILES: C=C(CN=C=S)Cl
• Canonical SMILES: ClC(=C)CN=C=S
• InChI: InChI=1S/C4H4ClNS/c1-4(5)2-6-3-7/h1-2H2
• InChIKey: DGBFPSVUFUDQNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-isothiocyanatoprop-1-ene
• IUPAC Traditional name: 2-chloro-3-isothiocyanatoprop-1-ene
• Synonyms: 2-Chloro-3-isothiocyanatopropene

Database IDs

• CAS Number: 14214-31-4
• MDL Number: MFCD01716868
• PubChem SID: 162030559
• PubChem CID: 26575

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.037663
• LogD (pH = 7.4): 2.037663
• Log P: 2.037663
• Molar Refractivity: 35.208 cm^3
• Polarizability: 13.562468 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%