4-isocyanato-3-methyl-5-phenyl-1,2-oxazole

• ChemBase ID: 80711
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: o1c(c(c(n1)C)N=C=O)c1ccccc1
• Canonical SMILES: O=C=Nc1c(C)noc1c1ccccc1
• InChI: InChI=1S/C11H8N2O2/c1-8-10(12-7-14)11(15-13-8)9-5-3-2-4-6-9/h2-6H,1H3
• InChIKey: ZSAPULDWGBONCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-3-methyl-5-phenyl-1,2-oxazole
• IUPAC Traditional name: 4-isocyanato-3-methyl-5-phenyl-1,2-oxazole
• Synonyms: 3-Methyl-5-phenylisoxazol-4-yl isocyanate

Database IDs

• CAS Number: 352018-89-4
• MDL Number: MFCD03086123
• PubChem SID: 162067831
• PubChem CID: 2776517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9459413
• LogD (pH = 7.4): 1.9459435
• Log P: 1.9459435
• Molar Refractivity: 56.1772 cm^3
• Polarizability: 21.341259 Å^3
• Polar Surface Area: 55.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful