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

• ChemBase ID: 247248
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: c1(c(cc(cc1)OC)Br)C(=O)C
• Canonical SMILES: COc1ccc(c(c1)Br)C(=O)C
• InChI: InChI=1S/C9H9BrO2/c1-6(11)8-4-3-7(12-2)5-9(8)10/h3-5H,1-2H3
• InChIKey: YCISNMVJZZPXBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromo-4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-bromo-4-methoxyphenyl)ethanone
• Synonyms: 1-(2-bromo-4-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD00465443
• PubChem SID: 164303158
• PubChem CID: 10657006

CALCULATED PROPERTIES

• Acid pKa: 15.872262
• 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: 19.424623 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.446

Product Information

• Purity: 95%