2,5-dimethyl-3,4-diphenylcyclopenta-2,4-dien-1-one

• ChemBase ID: 147137
• Molecular Formular: C19H16O
• Molecular Mass: 260.32974
• Monoisotopic Mass: 260.12011513
• SMILES: CC1=C(C(=C(C1=O)C)c1ccccc1)c1ccccc1
• Canonical SMILES: CC1=C(c2ccccc2)C(=C(C1=O)C)c1ccccc1
• InChI: InChI=1S/C19H16O/c1-13-17(15-9-5-3-6-10-15)18(14(2)19(13)20)16-11-7-4-8-12-16/h3-12H,1-2H3
• InChIKey: SOXYIWTUKPMWCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-3,4-diphenylcyclopenta-2,4-dien-1-one
• IUPAC Traditional name: 2,5-dimethyl-3,4-diphenylcyclopenta-2,4-dien-1-one
• Synonyms: 2,5-Dimethyl-3,4-diphenylcyclopentadienone, dimer; 2,5-二甲基-3,4-二苯基环戊二烯酮二聚物

Database IDs

• CAS Number: 38883-84-0
• MDL Number: MFCD00001408
• PubChem SID: 162241328; 24856826
• PubChem CID: 141277

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8621707
• LogD (pH = 7.4): 4.8621707
• Log P: 4.8621707
• Molar Refractivity: 83.3012 cm^3
• Polarizability: 31.90553 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C38H32O2

DETAILS

Sigma Aldrich - 278734

Packaging
5 g in glass bottle