diphenylbut-2-yne-1,4-dione

• ChemBase ID: 143449
• Molecular Formular: C16H10O2
• Molecular Mass: 234.2494
• Monoisotopic Mass: 234.06807956
• SMILES: c1ccc(cc1)C(=O)C#CC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)C#CC(=O)c1ccccc1
• InChI: InChI=1S/C16H10O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10H
• InChIKey: BLCJVQFFSUNDMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylbut-2-yne-1,4-dione
• IUPAC Traditional name: diphenylbut-2-yne-1,4-dione
• Synonyms: Dibenzoylacetylene; Dibenzoylethyne; 1,4-Diphenyl-2-butyne-1,4-dione

Database IDs

• CAS Number: 1087-09-8
• MDL Number: MFCD00033371
• Beilstein Number: 611463
• PubChem SID: 162237668
• PubChem CID: 227980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7185705
• LogD (pH = 7.4): 3.7185705
• Log P: 3.7185705
• Molar Refractivity: 70.6362 cm^3
• Polarizability: 26.298185 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N)
• German water hazard class: 3
• Risk Statements: 50/53
• Safety Statements: 60-61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H410
• GHS Precautionary statements: P273-P501
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C16H10O2

DETAILS

Sigma Aldrich - 728195

Packaging
250 mg in glass bottle