1,4-diphenylbut-2-ene-1,4-dione

• ChemBase ID: 107490
• Molecular Formular: C16H12O2
• Molecular Mass: 236.26528
• Monoisotopic Mass: 236.08372962
• SMILES: O=C(c1ccccc1)/C=C/C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/C(=O)c1ccccc1
• InChI: InChI=1S/C16H12O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-12H
• InChIKey: WYCXGQSQHAXLPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diphenylbut-2-ene-1,4-dione; (2E)-1,4-diphenylbut-2-ene-1,4-dione
• IUPAC Traditional name: 1,2-dibenzoylethylene
• Synonyms: Trans-1,2-DIBENZOYLETHYLENE; trans-1,2-Dibenzoylethylene; trans-1,4-Diphenyl-2-butene-1,4-dione; trans-1,4-Diphenyl-2-butene-1,4-dione; 1,2-Dibenzoylethylene, predominantly trans; 反-1,2-二苯酰乙烯; 反式-1,4-二苯基-2-丁烯-1,4-二酮; 1,2-联苯甲酰乙烯, 主要为反式

Database IDs

• CAS Number: 959-28-4; 4070-75-1
• EC Number: 213-498-1
• MDL Number: MFCD00003083
• Beilstein Number: 743958
• PubChem SID: 24893745; 24860330; 162093392
• PubChem CID: 735960

CALCULATED PROPERTIES

• Acid pKa: 13.083284
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4675639
• LogD (pH = 7.4): 3.4675632
• Log P: 3.4675639
• Molar Refractivity: 72.2412 cm^3
• Polarizability: 27.171812 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-108°C; 109-112 °C; 109-112 °C(lit.)

Safety Information

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

Product Information

• Purity: ≥98.0% (GC); 96%
• Grade: purum
• Linear Formula: C6H5COCH=CHCOC6H5

DETAILS

MP Biomedicals - 05203962

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D33209

Packaging
25 g in poly bottle
5 g in glass bottle