1,3-bis(2-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 83781
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: O=C(c1ccccc1O)/C=C/c1c(cccc1)O
• Canonical SMILES: Oc1ccccc1/C=C/C(=O)c1ccccc1O
• InChI: InChI=1S/C15H12O3/c16-13-7-3-1-5-11(13)9-10-15(18)12-6-2-4-8-14(12)17/h1-10,16-17H
• InChIKey: KSHCTKZLHCSARH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: 1,3-bis(2-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 1,3-Bis-(2-hydroxyphenyl)prop-2-en-1-one; 2,2'-Dihydroxychalcone

Database IDs

• CAS Number: 15131-80-3
• MDL Number: MFCD00017715
• PubChem SID: 162070898
• PubChem CID: 638277

CALCULATED PROPERTIES

• Acid pKa: 8.108885
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9321342
• LogD (pH = 7.4): 3.8542156
• Log P: 3.9331946
• Molar Refractivity: 70.8388 cm^3
• Polarizability: 26.541283 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant