1,1,1-trifluoro-2-isothiocyanatoethane

• ChemBase ID: 259528
• Molecular Formular: C3H2F3NS
• Molecular Mass: 141.1148896
• Monoisotopic Mass: 140.98600473
• SMILES: C(F)(F)(F)CN=C=S
• Canonical SMILES: S=C=NCC(F)(F)F
• InChI: InChI=1S/C3H2F3NS/c4-3(5,6)1-7-2-8/h1H2
• InChIKey: GOXVPASJCHROBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-isothiocyanatoethane
• IUPAC Traditional name: 1,1,1-trifluoro-2-isothiocyanatoethane
• Synonyms: 1,1,1-trifluoro-2-isothiocyanatoethane

Database IDs

• MDL Number: MFCD09933479
• PubChem SID: 164315438
• PubChem CID: 13883777

CALCULATED PROPERTIES

• Acid pKa: 11.002962
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.024745
• LogD (pH = 7.4): 2.0246382
• Log P: 2.0247462
• Molar Refractivity: 26.7792 cm^3
• Polarizability: 9.670515 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.454

Product Information

• Purity: 95%