1-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one

• ChemBase ID: 97090
• Molecular Formular: C15H10FNO3
• Molecular Mass: 271.2432032
• Monoisotopic Mass: 271.06447141
• SMILES: O=C(c1ccc(cc1)F)/C=C/c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(cc1)C(=O)/C=C/c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C15H10FNO3/c16-13-7-5-12(6-8-13)15(18)9-4-11-2-1-3-14(10-11)17(19)20/h1-10H
• InChIKey: SJRIIEVLCFGBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-(3-nitrophenyl)prop-2-en-1-one
• Synonyms: 3-Nitro-4'-fluorochalcone 98%

Database IDs

• CAS Number: 28081-18-7
• MDL Number: MFCD00118829
• PubChem SID: 162083714
• PubChem CID: 5702578

CALCULATED PROPERTIES

• Acid pKa: 16.565952
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9730115
• LogD (pH = 7.4): 3.9730115
• Log P: 3.9730115
• Molar Refractivity: 74.4181 cm^3
• Polarizability: 26.869452 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166-167°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC3945

Intermediate for the synthesis offluorosubstituted flavones, etc.