1-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropan-1-one

• ChemBase ID: 247935
• Molecular Formular: C11H13BrO2
• Molecular Mass: 257.12372
• Monoisotopic Mass: 256.00989166
• SMILES: c1(C(=O)C(C)(C)C)c(ccc(c1)Br)O
• Canonical SMILES: O=C(C(C)(C)C)c1cc(Br)ccc1O
• InChI: InChI=1S/C11H13BrO2/c1-11(2,3)10(14)8-6-7(12)4-5-9(8)13/h4-6,13H,1-3H3
• InChIKey: UBPIREDFJDZQMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(5-bromo-2-hydroxyphenyl)-2,2-dimethylpropan-1-one

Database IDs

• MDL Number: MFCD16742948
• PubChem SID: 164303845
• PubChem CID: 62379565

CALCULATED PROPERTIES

• Acid pKa: 9.673161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.445588
• LogD (pH = 7.4): 4.443325
• Log P: 4.445617
• Molar Refractivity: 59.7669 cm^3
• Polarizability: 22.986786 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.141

Product Information

• Purity: 95%