5-(4-methoxyphenyl)-1,2-oxazole

• ChemBase ID: 10279
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1cnoc1c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccno1
• InChI: InChI=1S/C10H9NO2/c1-12-9-4-2-8(3-5-9)10-6-7-11-13-10/h2-7H,1H3
• InChIKey: KKDKBSQRNCPFCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methoxyphenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(4-methoxyphenyl)-1,2-oxazole
• Synonyms: 5-(4-Methoxyphenyl)isoxazole

Database IDs

• CAS Number: 3672-48-8
• MDL Number: MFCD02183545
• PubChem SID: 160973586
• PubChem CID: 2736756

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7473437
• LogD (pH = 7.4): 1.7473464
• Log P: 1.7473464
• Molar Refractivity: 48.9769 cm^3
• Polarizability: 19.783976 Å^3
• Polar Surface Area: 35.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%