(3E)-4-(4-bromophenyl)but-3-en-2-one

• ChemBase ID: 120536
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: C(=C\c1ccc(Br)cc1)/C(=O)C
• Canonical SMILES: CC(=O)/C=C/c1ccc(cc1)Br
• InChI: InChI=1S/C10H9BrO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h2-7H,1H3/b3-2+
• InChIKey: ZQNVTVOTCKZKHJ-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-(4-bromophenyl)but-3-en-2-one
• IUPAC Traditional name: (3E)-4-(4-bromophenyl)but-3-en-2-one
• Synonyms: (E)-4-(4-bromophenyl)but-3-en-2-one

Database IDs

• PubChem SID: 162214889
• PubChem CID: 968918

CALCULATED PROPERTIES

• Acid pKa: 19.6838
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2344644
• LogD (pH = 7.4): 3.2344644
• Log P: 3.2344644
• Molar Refractivity: 54.2338 cm^3
• Polarizability: 20.330923 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true