3-isocyanato-5-methyl-2-(trifluoromethyl)furan

• ChemBase ID: 101063
• Molecular Formular: C7H4F3NO2
• Molecular Mass: 191.1073696
• Monoisotopic Mass: 191.01941303
• SMILES: c1(c(cc(o1)C)N=C=O)C(F)(F)F
• Canonical SMILES: O=C=Nc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C7H4F3NO2/c1-4-2-5(11-3-12)6(13-4)7(8,9)10/h2H,1H3
• InChIKey: WTKWFNIIIXNTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-5-methyl-2-(trifluoromethyl)furan
• IUPAC Traditional name: 3-isocyanato-5-methyl-2-(trifluoromethyl)furan
• Synonyms: 5-methyl-2-(trifluoromethyl)-3-furyl isocyanate

Database IDs

• CAS Number: 306935-03-5
• MDL Number: MFCD02677717
• PubChem SID: 162087018
• PubChem CID: 2779896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.020458
• LogD (pH = 7.4): 2.020458
• Log P: 2.020458
• Molar Refractivity: 38.6443 cm^3
• Polarizability: 12.896897 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 90%