4,5-diphenyl-2,3-dihydro-1H-imidazol-2-one

• ChemBase ID: 139661
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: c1ccc(cc1)c1c([nH]c(=O)[nH]1)c1ccccc1
• Canonical SMILES: O=c1[nH]c(c([nH]1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H12N2O/c18-15-16-13(11-7-3-1-4-8-11)14(17-15)12-9-5-2-6-10-12/h1-10H,(H2,16,17,18)
• InChIKey: JAWYWGRTWUVTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-diphenyl-2,3-dihydro-1H-imidazol-2-one
• IUPAC Traditional name: 4,5-diphenyl-1,3-dihydroimidazol-2-one
• Synonyms: 4,5-Diphenyl-2-glyoxalone; 4,5-Diphenylimidazolin-2-one; 1,3-Dihydro-4,5-diphenyl-2H-imidazol-2-one; 4,5-二苯咪唑啉酮

Database IDs

• CAS Number: 642-36-4
• MDL Number: MFCD00022393
• Beilstein Number: 187611
• PubChem SID: 162233909; 24882494
• PubChem CID: 231587

CALCULATED PROPERTIES

• Acid pKa: 10.059216
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.227923
• LogD (pH = 7.4): 2.2270546
• Log P: 2.227934
• Molar Refractivity: 71.7108 cm^3
• Polarizability: 26.971561 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C; 323-326°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C15H12N2O

DETAILS

Sigma Aldrich - 632597

Packaging
5 g in glass bottle