1-(2-bromo-5-methoxyphenyl)ethan-1-one

• ChemBase ID: 92813
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=C(c1c(ccc(c1)OC)Br)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)C)Br
• InChI: InChI=1S/C9H9BrO2/c1-6(11)8-5-7(12-2)3-4-9(8)10/h3-5H,1-2H3
• InChIKey: YOUSWNMOPSGTSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-5-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromo-5-methoxyphenyl)ethanone
• Synonyms: 1-(2-BroMo-5-Methoxyphenyl)ethanone; 1-(2-Bromo-5-methoxyphenyl)ethan-1-one; 2'-Bromo-5'-methoxyacetophenone

Database IDs

• CAS Number: 6342-63-8
• MDL Number: MFCD02683853
• PubChem SID: 162079511
• PubChem CID: 240433

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 15.546566
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1419747
• LogD (pH = 7.4): 2.1419747
• Log P: 2.1419747
• Molar Refractivity: 50.5468 cm^3
• Polarizability: 19.424898 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%