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

• ChemBase ID: 54099
• Molecular Formular: C10H9BrO
• Molecular Mass: 225.08186
• Monoisotopic Mass: 223.98367691
• SMILES: c1(cccc(c1)/C=C/C(=O)C)Br
• Canonical SMILES: CC(=O)/C=C/c1cccc(c1)Br
• InChI: InChI=1S/C10H9BrO/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-7H,1H3/b6-5+
• InChIKey: QZOCEEXEFIACMQ-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65300-30-3
• MDL Number: MFCD11845757
• PubChem SID: 162058862
• PubChem CID: 5369355

CALCULATED PROPERTIES

• Acid pKa: 19.684597
• 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: 20.331121 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%