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

• ChemBase ID: 97093
• Molecular Formular: C17H15FO3
• Molecular Mass: 286.2976032
• Monoisotopic Mass: 286.10052256
• SMILES: O(c1ccc(cc1OC)/C=C/C(=O)c1ccc(cc1)F)C
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)F)ccc1OC
• InChI: InChI=1S/C17H15FO3/c1-20-16-10-4-12(11-17(16)21-2)3-9-15(19)13-5-7-14(18)8-6-13/h3-11H,1-2H3
• InChIKey: MWFPOMHEKFNGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• Synonyms: 3,4-Dimethoxy-4′-fluorochalcone; 3,4-Dimethoxy-4'-fluorochalcone 97%; 3,4-二甲氧基-4′-氟查尔酮

Database IDs

• CAS Number: 28081-14-3
• MDL Number: MFCD01901414
• PubChem SID: 24874399; 162083717
• PubChem CID: 5702608

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 3.7176847
• LogD (pH = 7.4): 3.7176847
• Log P: 3.7176847
• Molar Refractivity: 80.0198 cm^3
• Polarizability: 30.02016 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.992647
• H Acceptors: 3

PROPERTIES

Physical Property

• Melting Point: 90-93 °C(lit.); 92-94°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: 97%
• Linear Formula: (CH3O)2C6H3CH=CHCOC6H4F