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

• ChemBase ID: 80468
• Molecular Formular: C11H8N2OS
• Molecular Mass: 216.25902
• Monoisotopic Mass: 216.03573389
• SMILES: n1c(c2ccccc2)c(c(o1)C)N=C=S
• Canonical SMILES: S=C=Nc1c(C)onc1c1ccccc1
• InChI: InChI=1S/C11H8N2OS/c1-8-10(12-7-15)11(13-14-8)9-5-3-2-4-6-9/h2-6H,1H3
• InChIKey: KNEFMNKZFBOMNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-5-methyl-3-phenyl-1,2-oxazole
• IUPAC Traditional name: 4-isothiocyanato-5-methyl-3-phenyl-1,2-oxazole
• Synonyms: 5-Methyl-3-phenyl-4-isoxazolyl isothiocyanate

Database IDs

• CAS Number: 306934-97-4
• MDL Number: MFCD02681976
• PubChem SID: 162067588
• PubChem CID: 2776146

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5922527
• LogD (pH = 7.4): 3.5922534
• Log P: 3.5922534
• Molar Refractivity: 64.4768 cm^3
• Polarizability: 24.754164 Å^3
• Polar Surface Area: 38.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful