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

• ChemBase ID: 296361
• Molecular Formular: C16H12O4
• Molecular Mass: 268.26408
• Monoisotopic Mass: 268.07355886
• SMILES: COc1cccc(c1)c1c(c(=O)c2ccccc2o1)O
• Canonical SMILES: COc1cccc(c1)c1oc2ccccc2c(=O)c1O
• InChI: InChI=1S/C16H12O4/c1-19-11-6-4-5-10(9-11)16-15(18)14(17)12-7-2-3-8-13(12)20-16/h2-9,18H,1H3
• InChIKey: GYLGASXCHFNKHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76666-32-5
• MDL Number: MFCD00017730
• PubChem SID: 180681892
• PubChem CID: 676296

CALCULATED PROPERTIES

• Acid pKa: 9.132276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5627882
• LogD (pH = 7.4): 2.5549207
• Log P: 2.5628896
• Molar Refractivity: 75.4018 cm^3
• Polarizability: 28.397915 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%