3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 44206
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: c1(c(oc2c(c1=O)cccc2)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)c1oc2ccccc2c(=O)c1O
• InChI: InChI=1S/C16H12O4/c1-19-11-8-6-10(7-9-11)16-15(18)14(17)12-4-2-3-5-13(12)20-16/h2-9,18H,1H3
• InChIKey: IIBBFGMVMNZMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 3-hydroxy-2-(4-methoxyphenyl)chromen-4-one
• Synonyms: 3-Hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one; 2-(4-Methoxyphenyl)-3-hydroxyflavone; 3-Hydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one; 3-Hydroxy-4'-methoxyflavone; 3-羟基-4'-甲氧基黄酮

Database IDs

• CAS Number: 6889-78-7
• MDL Number: MFCD00017682
• PubChem SID: 162048969
• PubChem CID: 97141

CALCULATED PROPERTIES

• Acid pKa: 9.217058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5628061
• LogD (pH = 7.4): 2.5563233
• Log P: 2.5628896
• Molar Refractivity: 75.4018 cm^3
• Polarizability: 28.397263 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; 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%