3-isocyanato-2-methyl-5-phenylfuran

• ChemBase ID: 101109
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: c1(cc(c(o1)C)N=C=O)c1ccccc1
• Canonical SMILES: O=C=Nc1cc(oc1C)c1ccccc1
• InChI: InChI=1S/C12H9NO2/c1-9-11(13-8-14)7-12(15-9)10-5-3-2-4-6-10/h2-7H,1H3
• InChIKey: LVNIEPBRJLDJHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-isocyanato-2-methyl-5-phenylfuran
• IUPAC Traditional name: 3-isocyanato-2-methyl-5-phenylfuran
• Synonyms: 2-methyl-5-phenyl-3-furyl isocyanate

Database IDs

• CAS Number: 568577-82-2
• MDL Number: MFCD02681916
• PubChem SID: 162087483
• PubChem CID: 2795315

CALCULATED PROPERTIES

• Molar Refractivity: 57.8068 cm^3
• Polarizability: 22.222372 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7898347
• LogD (pH = 7.4): 2.7898347
• Log P: 2.7898347

PROPERTIES

Product Information

• Purity: 95%