2-phenyl-4-(phenylmethylidene)-4,5-dihydro-1,3-oxazol-5-one

• ChemBase ID: 112290
• Molecular Formular: C16H11NO2
• Molecular Mass: 249.26404
• Monoisotopic Mass: 249.0789786
• SMILES: O=C1OC(=N/C/1=C/c1ccccc1)c1ccccc1
• Canonical SMILES: O=C1OC(=N/C/1=C/c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H11NO2/c18-16-14(11-12-7-3-1-4-8-12)17-15(19-16)13-9-5-2-6-10-13/h1-11H
• InChIKey: VFDOKJVMHZUBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-4-(phenylmethylidene)-4,5-dihydro-1,3-oxazol-5-one
• IUPAC Traditional name: 2-phenyl-4-(phenylmethylidene)-1,3-oxazol-5-one
• Synonyms: 4-BENZAL-2-PHENYL-5-OXAZOLONE; 4-Benzylidene-2-phenyl-2-oxazolin-5-one; 4-Benzylidene-2-phenyl-2-oxazolin-5-one; 4-苯亚甲基-2-苯基-2-噁唑英-5-酮

Database IDs

• CAS Number: 17606-70-1
• MDL Number: MFCD00020895
• PubChem SID: 24866590; 162097392
• PubChem CID: 707065

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8403778
• LogD (pH = 7.4): 3.8403783
• Log P: 3.8403783
• Molar Refractivity: 73.8286 cm^3
• Polarizability: 27.867126 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-167 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C16H11NO2

DETAILS

MP Biomedicals - 05223350

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 424773

Packaging
5, 25 g in glass bottle