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

• ChemBase ID: 54249
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c1(c2ccccc2)c(c(no1)C)C=O
• Canonical SMILES: O=Cc1c(C)noc1c1ccccc1
• InChI: InChI=1S/C11H9NO2/c1-8-10(7-13)11(14-12-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: IZULDLZFUWWFHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenyl-1,2-oxazole-4-carbaldehyde
• IUPAC Traditional name: 3-methyl-5-phenyl-1,2-oxazole-4-carbaldehyde
• Synonyms: 4-Formyl-3-methyl-5-phenylisoxazole; 3-Methyl-5-phenylisoxazole-4-carboxaldehyde; 3-methyl-5-phenyl-4-isoxazolecarbaldehyde; 3-Methyl-5-phenyl-isoxazole-4-carbaldehyde

Database IDs

• CAS Number: 89479-66-3
• MDL Number: MFCD03086122
• PubChem SID: 162059012
• PubChem CID: 2776516

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7488834
• LogD (pH = 7.4): 1.7488902
• Log P: 1.7488902
• Molar Refractivity: 53.6892 cm^3
• Polarizability: 20.933304 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-87°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%