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

• ChemBase ID: 267804
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: c1(C(=O)CBr)c(ccc(c1)Br)OC
• Canonical SMILES: BrCC(=O)c1cc(Br)ccc1OC
• InChI: InChI=1S/C9H8Br2O2/c1-13-9-3-2-6(11)4-7(9)8(12)5-10/h2-4H,5H2,1H3
• InChIKey: IZFSYSCBZMJEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-bromo-2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-bromo-2-methoxyphenyl)ethanone
• Synonyms: 2-bromo-1-(5-bromo-2-methoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD03425155
• PubChem SID: 164323714
• PubChem CID: 2756850

CALCULATED PROPERTIES

• Acid pKa: 14.906719
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8648138
• LogD (pH = 7.4): 2.8648138
• Log P: 2.8648138
• Molar Refractivity: 58.2835 cm^3
• Polarizability: 22.408676 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 2.959

Product Information

• Purity: 95%