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

• ChemBase ID: 7839
• Molecular Formular: C15H12O2
• Molecular Mass: 224.25458
• Monoisotopic Mass: 224.08372962
• SMILES: C(=C\c1c(cccc1)O)/C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)/C=C/c1ccccc1O
• InChI: InChI=1S/C15H12O2/c16-14-9-5-4-8-13(14)10-11-15(17)12-6-2-1-3-7-12/h1-11,16H/b11-10+
• InChIKey: UDOOPSJCRMKSGL-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one; 3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one; 3-(2-hydroxyphenyl)-1-phenylprop-2-en-1-one
• Synonyms: 2-(2-Hydroxybenzylidene)acetophenone; 3-(2-Hydroxyphenyl)-1-phenyl-2-propen-1-one; 2-Hydroxychalcone; 2-Hydroxychalcone; 3-(2-Hydroxyphenyl)-1-phenylprop-2-en-1-one; 2-Hydroxychalcone 98%; 2-羟基查耳酮; 2-羟基查酮

Database IDs

• CAS Number: 644-78-0; 42224-53-3
• EC Number: 211-422-1
• MDL Number: MFCD00016449
• Beilstein Number: 2049134
• PubChem SID: 24873672; 160971146
• PubChem CID: 5367146

CALCULATED PROPERTIES

• Acid pKa: 8.858568
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.586571
• LogD (pH = 7.4): 3.5719995
• Log P: 3.58676
• Molar Refractivity: 68.8579 cm^3
• Polarizability: 25.957438 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-150 °C(lit.); 144-150°C; 154°C(dec); ca 154°C dec.

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 98+%
• Linear Formula: HOC6H4CH=CHCOC6H5

DETAILS

Sigma Aldrich - 513067

Packaging
5 g in glass bottle

REFERENCES

• 2-Hydroxychalcones can be cyclized to 2-phenylbenzo[b]furan derivatives with iodine and potassium carbonate in THF: Synlett, 1657 (2006).