1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 61307
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: c1(C(=O)Cc2ccc(cc2)OC)c(cc(cc1)O)O
• Canonical SMILES: COc1ccc(cc1)CC(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C15H14O4/c1-19-12-5-2-10(3-6-12)8-14(17)13-7-4-11(16)9-15(13)18/h2-7,9,16,18H,8H2,1H3
• InChIKey: XHBZOAYMBBUURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone
• Synonyms: 1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethanone; 1-(2,4-Dihydroxyphenyl)-2-(4-methoxyphenyl)-ethanone; 1-(2,4-dihydroxyphenyl)-2-(4-methoxyphenyl)ethan-1-one

Database IDs

• CAS Number: 487-49-0
• MDL Number: MFCD00020119
• PubChem SID: 162027048
• PubChem CID: 259632

CALCULATED PROPERTIES

• Acid pKa: 7.8743796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2486138
• LogD (pH = 7.4): 3.1257663
• Log P: 3.2504313
• Molar Refractivity: 71.6077 cm^3
• Polarizability: 27.384495 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.941

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%