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

• ChemBase ID: 69275
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: C(=O)(C)c1c(cc(cc1)Br)O
• Canonical SMILES: Brc1ccc(c(c1)O)C(=O)C
• InChI: InChI=1S/C8H7BrO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,1H3
• InChIKey: LQCMMXGKEGWUIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: acetophenone,2-hydroxy-4-bromo
• Synonyms: 1-(4-Bromo-2-hydroxyphenyl)ethanone; 1-(4-Bromo-2-hydroxyphenyl)ethan-1-one; 4'-Bromo-2'-hydroxyacetophenone; 1-(4-bromo-2-hydroxyphenyl)ethan-1-one

Database IDs

• CAS Number: 30186-18-6
• MDL Number: MFCD03428533
• PubChem SID: 162035002
• PubChem CID: 10727403

CALCULATED PROPERTIES

• Acid pKa: 8.481343
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.645631
• LogD (pH = 7.4): 2.61176
• Log P: 2.6460807
• Molar Refractivity: 46.0645 cm^3
• Polarizability: 17.552181 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.904

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%