1,1,1-trifluoro-2-(isocyanatomethoxy)ethane

• ChemBase ID: 239137
• Molecular Formular: C4H4F3NO2
• Molecular Mass: 155.0752696
• Monoisotopic Mass: 155.01941303
• SMILES: C(=NCOCC(F)(F)F)=O
• Canonical SMILES: O=C=NCOCC(F)(F)F
• InChI: InChI=1S/C4H4F3NO2/c5-4(6,7)1-10-3-8-2-9/h1,3H2
• InChIKey: KCLRGAMHHITBSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-(isocyanatomethoxy)ethane
• IUPAC Traditional name: 1,1,1-trifluoro-2-(isocyanatomethoxy)ethane
• Synonyms: 1,1,1-trifluoro-2-(isocyanatomethoxy)ethane

Database IDs

• MDL Number: MFCD22378682
• PubChem SID: 164295047
• PubChem CID: 71756337

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.97560215
• LogD (pH = 7.4): 0.97560215
• Log P: 0.97560215
• Molar Refractivity: 24.6413 cm^3
• Polarizability: 9.277749 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.072

Product Information

• Purity: 95%