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

• ChemBase ID: 80467
• Molecular Formular: C11H8N2O2
• Molecular Mass: 200.19342
• Monoisotopic Mass: 200.05857751
• SMILES: n1c(c2ccccc2)c(c(o1)C)N=C=O
• Canonical SMILES: O=C=Nc1c(C)onc1c1ccccc1
• InChI: InChI=1S/C11H8N2O2/c1-8-10(12-7-14)11(13-15-8)9-5-3-2-4-6-9/h2-6H,1H3
• InChIKey: PQTGYRAJPUYYOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanato-5-methyl-3-phenyl-1,2-oxazole
• IUPAC Traditional name: 4-isocyanato-5-methyl-3-phenyl-1,2-oxazole
• Synonyms: 4-Isocyanato-5-methyl-3-phenyl-1,2-oxazole; (4-Isocyanato-5-methyl-1,2-oxazol-3-yl)benzene; 4-Isocyanato-5-methyl-3-phenylisoxazole

Database IDs

• CAS Number: 268748-84-1
• MDL Number: MFCD02677698
• PubChem SID: 162067587
• PubChem CID: 2776145

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4799833
• LogD (pH = 7.4): 2.4799838
• Log P: 2.4799838
• Molar Refractivity: 56.4859 cm^3
• Polarizability: 21.339857 Å^3
• Polar Surface Area: 55.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-40°C
• Boiling Point: 108-110°C/0.8mm

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Lachrymatory/Moisture Sensitive/Light Sensitive/Store under Argon