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

• ChemBase ID: 149142
• Molecular Formular: C10H9NO
• Molecular Mass: 159.18456
• Monoisotopic Mass: 159.06841391
• SMILES: Cc1cc(on1)c1ccccc1
• Canonical SMILES: Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C10H9NO/c1-8-7-10(12-11-8)9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: FBYQIYSAUFWXQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-phenyl-1,2-oxazole
• IUPAC Traditional name: 3-methyl-5-phenyl-1,2-oxazole
• Synonyms: 3-Methyl-5-phenylisoxazole; 3-甲基-5-苯基异噁唑

Database IDs

• CAS Number: 1008-75-9
• MDL Number: MFCD00020810
• PubChem SID: 162243310
• PubChem CID: 136804

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.036357
• LogD (pH = 7.4): 2.0363874
• Log P: 2.036388
• Molar Refractivity: 47.1052 cm^3
• Polarizability: 19.061852 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-68 °C
• Boiling Point: 262-264 °C/760 mmHg

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C10H9NO

DETAILS

Sigma Aldrich - 686131

Packaging
5 g in glass bottle