2-bromo-1-(4-iodophenyl)ethan-1-one

• ChemBase ID: 92983
• Molecular Formular: C8H6BrIO
• Molecular Mass: 324.94111
• Monoisotopic Mass: 323.86467481
• SMILES: Ic1ccc(cc1)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)I
• InChI: InChI=1S/C8H6BrIO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
• InChIKey: FSIBMLJFLPWMTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(4-iodophenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(4-iodophenyl)ethanone
• Synonyms: 2-Bromo-4'-iodoacetophenone; 2-Bromo-1-(4-iodophenyl)ethan-1-one; 4-Iodophenacyl bromide 97%

Database IDs

• CAS Number: 31827-94-8
• MDL Number: MFCD01360521
• PubChem SID: 162079681
• PubChem CID: 256572

CALCULATED PROPERTIES

• Acid pKa: 15.464449
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1826768
• LogD (pH = 7.4): 3.1826768
• Log P: 3.1826768
• Molar Refractivity: 57.56 cm^3
• Polarizability: 22.227663 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C

Safety Information

• Storage Warning: Corrosive/Lachrymatory/Keep Cold