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

• ChemBase ID: 134500
• Molecular Formular: C16H11NO3
• Molecular Mass: 265.26344
• Monoisotopic Mass: 265.07389322
• SMILES: c1ccc(cc1)C1=NOC(=O)C1C(=O)c1ccccc1
• Canonical SMILES: O=C1ON=C(C1C(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H11NO3/c18-15(12-9-5-2-6-10-12)13-14(17-20-16(13)19)11-7-3-1-4-8-11/h1-10,13H
• InChIKey: SVVFJNDRCLYVHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-3-phenyl-4,5-dihydro-1,2-oxazol-5-one
• IUPAC Traditional name: 4-benzoyl-3-phenyl-4H-1,2-oxazol-5-one
• Synonyms: HPBI; LAH; 4-Benzoyl-3-phenyl-5-isoxazolone; 4-苯甲酰基-3-苯基-5-异噁唑酮

Database IDs

• CAS Number: 41836-94-6
• MDL Number: MFCD00239409
• Beilstein Number: 1078907
• PubChem SID: 162228776; 24847965
• PubChem CID: 3656450

CALCULATED PROPERTIES

• Acid pKa: 5.083825
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.697138
• LogD (pH = 7.4): 1.3765959
• Log P: 3.287758
• Molar Refractivity: 73.2432 cm^3
• Polarizability: 28.088037 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148-152 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C16H11NO3

DETAILS

Sigma Aldrich - 13050

Other Notes
Highly acidic extractant for lanthanides1