(2E)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one

• ChemBase ID: 296396
• Molecular Formular: C15H12O3
• Molecular Mass: 240.25398
• Monoisotopic Mass: 240.07864424
• SMILES: c1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+
• InChIKey: JUMSUVHHUVPSOY-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(2,4-dihydroxyphenyl)-3-phenylprop-2-en-1-one
• Synonyms: 2-Benzylidene-2',4'-dihydroxyacetophenone; 2',4'-Dihydroxychalcone; 2',4'-二羟查耳酮

Database IDs

• CAS Number: 1776-30-3
• MDL Number: MFCD00180050
• PubChem SID: 180681927
• PubChem CID: 5376979

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 7.116178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.9228826
• LogD (pH = 7.4): 3.4610915
• Log P: 3.9331946
• Molar Refractivity: 70.8388 cm^3
• Polarizability: 26.539692 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• RTECS: FL7020000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%