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

• ChemBase ID: 296363
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: COc1ccccc1c1c(c(=O)c2ccccc2o1)O
• Canonical SMILES: COc1ccccc1c1oc2ccccc2c(=O)c1O
• InChI: InChI=1S/C16H12O4/c1-19-12-8-4-3-7-11(12)16-15(18)14(17)10-6-2-5-9-13(10)20-16/h2-9,18H,1H3
• InChIKey: NOPCFBOJEWSFKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29219-03-2
• MDL Number: MFCD00017666
• PubChem SID: 180681894
• PubChem CID: 578729

CALCULATED PROPERTIES

• Acid pKa: 8.970671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5627427
• LogD (pH = 7.4): 2.5513759
• Log P: 2.5628896
• Molar Refractivity: 75.4018 cm^3
• Polarizability: 28.399742 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

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%