(2E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 296482
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: COc1cc(ccc1O)/C=C/C(=O)c1ccccc1O
• Canonical SMILES: COc1cc(/C=C/C(=O)c2ccccc2O)ccc1O
• InChI: InChI=1S/C16H14O4/c1-20-16-10-11(7-9-15(16)19)6-8-14(18)12-4-2-3-5-13(12)17/h2-10,17,19H,1H3/b8-6+
• InChIKey: NGQQEEYHKPKSER-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-hydroxy-3-methoxyphenyl)-1-(2-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 2'-Hydroxy-2-(4-hydroxy-3-methoxybenzylidene)acetophenone; 2',4-Dihydroxy-3-methoxychalcone; 2',4-二羟基-3-甲氧基查耳酮

Database IDs

• CAS Number: 220430-82-0
• MDL Number: MFCD03788903
• PubChem SID: 180682013
• PubChem CID: 5973690

CALCULATED PROPERTIES

• Acid pKa: 7.1923137
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.766854
• LogD (pH = 7.4): 3.3612413
• Log P: 3.7755234
• Molar Refractivity: 77.302 cm^3
• Polarizability: 29.056717 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-129°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: 97%