(2E)-1,3-bis(4-fluorophenyl)prop-2-en-1-one

• ChemBase ID: 97094
• Molecular Formular: C15H10F2O
• Molecular Mass: 244.2361064
• Monoisotopic Mass: 244.06997138
• SMILES: Fc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H10F2O/c16-13-6-1-11(2-7-13)3-10-15(18)12-4-8-14(17)9-5-12/h1-10H
• InChIKey: AZBVDMNDUOURGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1,3-bis(4-fluorophenyl)prop-2-en-1-one; 1,3-bis(4-fluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1,3-bis(4-fluorophenyl)prop-2-en-1-one; 1,3-bis(4-fluorophenyl)prop-2-en-1-one
• Synonyms: trans-4,4′-Difluorochalcone; trans-4,4'-Difluorochalcone 98%; 反-4,4′-二氟查耳酮

Database IDs

• CAS Number: 102692-35-3
• MDL Number: MFCD00219906
• PubChem SID: 162083718; 24870782
• PubChem CID: 5286094

CALCULATED PROPERTIES

• Acid pKa: 17.005527
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1757293
• LogD (pH = 7.4): 4.1757293
• Log P: 4.1757293
• Molar Refractivity: 67.3098 cm^3
• Polarizability: 24.644283 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-119 °C(lit.); 117-119°C

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: FC6H4CH=CHCOC6H4F

DETAILS

Sigma Aldrich - 472123

Application
Utilized in the synthesis of a quasi-two-dimensional charge-transfer chromophore containing main-chain polymers. This enhances mechanical and thermal properties, while retaining optical transparency and NLO effects, when compared to single-crystal chalcone chromophores.1