(2E)-1,4-bis(4-fluorophenyl)but-2-ene-1,4-dione

• ChemBase ID: 302019
• Molecular Formular: C16H10F2O2
• Molecular Mass: 272.2462064
• Monoisotopic Mass: 272.064886
• SMILES: c1cc(ccc1C(=O)/C=C/C(=O)c1ccc(cc1)F)F
• Canonical SMILES: O=C(c1ccc(cc1)F)/C=C/C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H10F2O2/c17-13-5-1-11(2-6-13)15(19)9-10-16(20)12-3-7-14(18)8-4-12/h1-10H/b10-9+
• InChIKey: OXUZAAMYHTYRBZ-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1,4-bis(4-fluorophenyl)but-2-ene-1,4-dione
• IUPAC Traditional name: (2E)-1,4-bis(4-fluorophenyl)but-2-ene-1,4-dione
• Synonyms: trans-1,2-Bis(4-fluorobenzoyl)ethylene; 反-1,2-双(4-氟苄氧基)乙烯

Database IDs

• CAS Number: 25650-13-9
• MDL Number: MFCD00051604
• Beilstein Number: 1979161

CALCULATED PROPERTIES

• Acid pKa: 13.151258
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7529676
• LogD (pH = 7.4): 3.7529671
• Log P: 3.7529676
• Molar Refractivity: 72.674 cm^3
• Polarizability: 26.499979 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-163°C

Safety Information

• 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%