3-isocyanato-5-methyl-2-phenylfuran

• ChemBase ID: 101311
• Molecular Formular: C12H9NO2
• Molecular Mass: 199.20536
• Monoisotopic Mass: 199.06332853
• SMILES: c1(c(oc(c1)C)c1ccccc1)N=C=O
• Canonical SMILES: O=C=Nc1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C12H9NO2/c1-9-7-11(13-8-14)12(15-9)10-5-3-2-4-6-10/h2-7H,1H3
• InChIKey: GDLFJANXKGIZKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 898289-18-4
• MDL Number: MFCD09025851
• PubChem SID: 162088251
• PubChem CID: 18525836

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7898347
• LogD (pH = 7.4): 2.7898347
• Log P: 2.7898347
• Molar Refractivity: 57.8068 cm^3
• Polarizability: 22.225637 Å^3
• Polar Surface Area: 42.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%