3-phenyl-4,5-dihydro-1,2-oxazol-5-one

• ChemBase ID: 84236
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: N1=C(c2ccccc2)CC(=O)O1
• Canonical SMILES: O=C1ON=C(C1)c1ccccc1
• InChI: InChI=1S/C9H7NO2/c11-9-6-8(10-12-9)7-4-2-1-3-5-7/h1-5H,6H2
• InChIKey: IHKNLPPRTQQACK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: 3-phenyl-4H-1,2-oxazol-5-one
• Synonyms: 3-Phenyl-1,2-oxazol-5(4H)-one; 4,5-Dihydro-5-Oxo-3-phenyisoxazole; 3-Phenylisoxazol-5(4H)-one; 3-Phenyl-5-isoxazolone; 3-phenyl-4,5-dihydro-1,2-oxazol-5-one; 3-苯基-5-异噁唑酮; 3-苯基-5-异恶唑酮

Database IDs

• CAS Number: 1076-59-1
• EC Number: 214-064-4
• MDL Number: MFCD00003158
• Beilstein Number: 5075
• PubChem SID: 24898350; 162071352
• PubChem CID: 70641

CALCULATED PROPERTIES

• Acid pKa: 8.589782
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7980947
• LogD (pH = 7.4): 1.77164
• Log P: 1.7988403
• Molar Refractivity: 43.1344 cm^3
• Polarizability: 16.607162 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-154°C; 150-154°C; 155-158 °C(lit.); 157 - 158°C
• Hydrophobicity(logP): 1.464

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C9H7NO2

DETAILS

Sigma Aldrich - P26783

Packaging
5 g in glass bottle