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

• ChemBase ID: 296481
• Molecular Formular: C16H14O4
• Molecular Mass: 270.27996
• Monoisotopic Mass: 270.08920893
• SMILES: COc1ccccc1/C=C/C(=O)c1ccc(cc1O)O
• Canonical SMILES: COc1ccccc1/C=C/C(=O)c1ccc(cc1O)O
• InChI: InChI=1S/C16H14O4/c1-20-16-5-3-2-4-11(16)6-9-14(18)13-8-7-12(17)10-15(13)19/h2-10,17,19H,1H3/b9-6+
• InChIKey: ODLVGCCGMXGMGZ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 104236-78-4
• MDL Number: MFCD00076017
• PubChem SID: 180682012
• PubChem CID: 6161915

CALCULATED PROPERTIES

• Acid pKa: 7.115791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7652023
• LogD (pH = 7.4): 3.3031566
• Log P: 3.7755234
• Molar Refractivity: 77.302 cm^3
• Polarizability: 29.056982 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-178°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%