(2E)-1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 9932
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: C(=C\c1ccccc1)/C(=O)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H12O2/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11,16H/b11-6+
• InChIKey: UAHGNXFYLAJDIN-IZZDOVSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one; 1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: 4'-hydroxychalcone
• Synonyms: 4'-Hydroxychalcone; 2-Benzylidene-4'-hydroxyacetophenone; 4'-Hydroxychalcone; 4'-Hydroxychalcone 98%; 1-(4-Hydroxyphenyl)-3-phenylprop-2-en-1-one; 4'-羟基查耳酮

Database IDs

• CAS Number: 2657-25-2
• MDL Number: MFCD00016484
• Beilstein Number: 2049150
• PubChem SID: 160973239
• PubChem CID: 5282362

CALCULATED PROPERTIES

• Acid pKa: 7.8732543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.584937
• LogD (pH = 7.4): 3.4618027
• Log P: 3.58676
• Molar Refractivity: 68.8579 cm^3
• Polarizability: 25.955395 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174-178°C; 175-177°C; 175-177°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95+%; 97%