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

• ChemBase ID: 108185
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: OCC(=O)c1ccc(O)cc1
• Canonical SMILES: OCC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2
• InChIKey: KLAKIAVEMQMVBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(4-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2,4-dihydroxyacetophenone
• Synonyms: RESAACETOPHENONE, PRACT

Database IDs

• CAS Number: 89-84-9
• PubChem SID: 162094057
• PubChem CID: 440082

CALCULATED PROPERTIES

• Acid pKa: 7.6928716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.407322
• LogD (pH = 7.4): 0.23273511
• Log P: 0.41007996
• Molar Refractivity: 40.1439 cm^3
• Polarizability: 15.3048725 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206377

MP Biomedicals Rare Chemical collection