1-(3-bromo-2-methoxyphenyl)ethan-1-one

• ChemBase ID: 292749
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: COc1c(cccc1Br)C(=O)C
• Canonical SMILES: COc1c(Br)cccc1C(=O)C
• InChI: InChI=1S/C9H9BrO2/c1-6(11)7-4-3-5-8(10)9(7)12-2/h3-5H,1-2H3
• InChIKey: IBHCVANJIBGASI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-bromo-2-methoxyphenyl)ethanone
• Synonyms: 1-(3-Bromo-2-methoxyphenyl)ethanone

Database IDs

• CAS Number: 267651-23-0
• PubChem SID: 180678280
• PubChem CID: 59544891

CALCULATED PROPERTIES

• Acid pKa: 15.516578
• 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: 19.431244 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%