2,3-dibromo-1,3-bis(4-fluorophenyl)propan-1-one

• ChemBase ID: 93452
• Molecular Formular: C15H10Br2F2O
• Molecular Mass: 404.0441064
• Monoisotopic Mass: 401.90664538
• SMILES: Fc1ccc(cc1)C(C(C(=O)c1ccc(cc1)F)Br)Br
• Canonical SMILES: Fc1ccc(cc1)C(C(C(=O)c1ccc(cc1)F)Br)Br
• InChI: InChI=1S/C15H10Br2F2O/c16-13(9-1-5-11(18)6-2-9)14(17)15(20)10-3-7-12(19)8-4-10/h1-8,13-14H
• InChIKey: MDNPWHBTZZOMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dibromo-1,3-bis(4-fluorophenyl)propan-1-one
• IUPAC Traditional name: 2,3-dibromo-1,3-bis(4-fluorophenyl)propan-1-one
• Synonyms: 1,3-Bis(4-fluorophenyl)-2,3-dibromopropan-1-one; 4,4'-Difluorochalcone dibromide

Database IDs

• MDL Number: MFCD03788525
• PubChem SID: 162080137
• PubChem CID: 2779221

CALCULATED PROPERTIES

• Polarizability: 30.589357 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 15.065482
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.385318
• LogD (pH = 7.4): 5.385318
• Log P: 5.385318
• Molar Refractivity: 80.9852 cm^3

PROPERTIES

Physical Property

• Melting Point: 165-167°C

Safety Information

• Storage Warning: Irritant