1,1,1-trifluoro-2-isocyanatoethane

• ChemBase ID: 117952
• Molecular Formular: C3H2F3NO
• Molecular Mass: 125.0492896
• Monoisotopic Mass: 125.00884835
• SMILES: C(F)(F)(F)CN=C=O
• Canonical SMILES: O=C=NCC(F)(F)F
• InChI: InChI=1S/C3H2F3NO/c4-3(5,6)1-7-2-8/h1H2
• InChIKey: YQOWUQLKOIACGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18269651
• PubChem SID: 162089659
• PubChem CID: 10678231

CALCULATED PROPERTIES

• Acid pKa: 10.958207
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.91247517
• LogD (pH = 7.4): 0.91235673
• Log P: 0.9124767
• Molar Refractivity: 18.7883 cm^3
• Polarizability: 6.7629404 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.71176

Product Information

• Purity: 95+%