1,5-diphenylpenta-2,4-dien-1-one

• ChemBase ID: 79647
• Molecular Formular: C17H14O
• Molecular Mass: 234.29246
• Monoisotopic Mass: 234.10446507
• SMILES: O=C(c1ccccc1)/C=C/C=C/c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/C=C/c1ccccc1
• InChI: InChI=1S/C17H14O/c18-17(16-12-5-2-6-13-16)14-8-7-11-15-9-3-1-4-10-15/h1-14H
• InChIKey: QONKLJMPKWQQFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-diphenylpenta-2,4-dien-1-one; (2E,4E)-1,5-diphenylpenta-2,4-dien-1-one
• IUPAC Traditional name: 1,5-diphenylpenta-2,4-dien-1-one; (2E,4E)-1,5-diphenylpenta-2,4-dien-1-one
• Synonyms: 1,5-diphenylpenta-2,4-dien-1-one; 1,5-Diphenyl-2,4-pentadien-1-one; 5-Phenyl-2,4-pentadienophenone; Cinnamylideneacetophenone; 亚桂皮基苯乙酮

Database IDs

• CAS Number: 614-57-3
• EC Number: 210-385-9
• MDL Number: MFCD00020692
• Beilstein Number: 1870052
• PubChem SID: 162044410
• PubChem CID: 1549519

CALCULATED PROPERTIES

• Acid pKa: 17.20906
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.417541
• LogD (pH = 7.4): 4.417541
• Log P: 4.417541
• Molar Refractivity: 77.1956 cm^3
• Polarizability: 28.866789 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C

Safety Information

• RTECS: RZ2477000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%