1-(3,5-dibromo-2-hydroxyphenyl)propan-1-one

• ChemBase ID: 121925
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: c1(c(c(cc(c1)Br)Br)O)C(=O)CC
• Canonical SMILES: CCC(=O)c1cc(Br)cc(c1O)Br
• InChI: InChI=1S/C9H8Br2O2/c1-2-8(12)6-3-5(10)4-7(11)9(6)13/h3-4,13H,2H2,1H3
• InChIKey: SZHDDFCJUTYETK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dibromo-2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(3,5-dibromo-2-hydroxyphenyl)propan-1-one
• Synonyms: 1-(3,5-dibromo-2-hydroxyphenyl)propan-1-one

Database IDs

• PubChem SID: 162216278
• PubChem CID: 911372

CALCULATED PROPERTIES

• Acid pKa: 8.357153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1147714
• LogD (pH = 7.4): 4.0703073
• Log P: 4.1153693
• Molar Refractivity: 58.3142 cm^3
• Polarizability: 22.436142 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true