1-(2,4,5-trihydroxyphenyl)ethan-1-one

• ChemBase ID: 797798
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: C(=O)(C)c1c(cc(c(c1)O)O)O
• Canonical SMILES: Oc1cc(C(=O)C)c(cc1O)O
• InChI: InChI=1S/C8H8O4/c1-4(9)5-2-7(11)8(12)3-6(5)10/h2-3,10-12H,1H3
• InChIKey: WCJLAYDOJJYRHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4,5-trihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4,5-trihydroxyphenyl)ethanone
• Synonyms: 1-(2,4,5-Trihydroxy-phenyl)-ethanone

Database IDs

• CAS Number: 1818-27-5

CALCULATED PROPERTIES

• Acid pKa: 7.9847727
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2687882
• LogD (pH = 7.4): 1.1705322
• Log P: 1.2701974
• Molar Refractivity: 42.4035 cm^3
• Polarizability: 15.9483185 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%