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

• ChemBase ID: 90352
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: n1c(c2ccccc2)oc(c1C)C=O
• Canonical SMILES: O=Cc1oc(nc1C)c1ccccc1
• InChI: InChI=1S/C11H9NO2/c1-8-10(7-13)14-11(12-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: NIYJTYPVRBYCEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-phenyl-1,3-oxazole-5-carbaldehyde
• IUPAC Traditional name: 4-methyl-2-phenyl-1,3-oxazole-5-carbaldehyde
• Synonyms: 4-methyl-2-phenyl-1,3-oxazole-5-carbaldehyde; 5-Formyl-4-methyl-2-phenyl-1,3-oxazole; 4-Methyl-2-phenyl-1,3-oxazole-5-carboxaldehyde 95%

Database IDs

• CAS Number: 953408-85-0
• MDL Number: MFCD11109318
• PubChem SID: 162077169
• PubChem CID: 26343583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7037809
• LogD (pH = 7.4): 1.7037811
• Log P: 1.7037811
• Molar Refractivity: 62.922 cm^3
• Polarizability: 20.250895 Å^3
• Polar Surface Area: 43.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95%