6-methoxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 145945
• Molecular Formular: C16H12O3
• Molecular Mass: 252.26468
• Monoisotopic Mass: 252.07864424
• SMILES: COc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C16H12O3/c1-18-12-7-8-15-13(9-12)14(17)10-16(19-15)11-5-3-2-4-6-11/h2-10H,1H3
• InChIKey: XZQLSABETMKIGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6-methoxy-2-phenylchromen-4-one
• Synonyms: 6-Methoxyflavone; 6-甲氧基黄酮

Database IDs

• CAS Number: 26964-24-9
• EC Number: 248-144-5
• MDL Number: MFCD00017322
• PubChem SID: 24866272; 162240145
• PubChem CID: 147157

CALCULATED PROPERTIES

• Acid pKa: 15.47295
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8097138
• LogD (pH = 7.4): 2.8097138
• Log P: 2.8097138
• Molar Refractivity: 73.4344 cm^3
• Polarizability: 27.783031 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-165°C; 163-165 °C(lit.)

Safety Information

• RTECS: DJ3100438
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: rat ... Gabra2(29706)

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C16H12O3
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 419737

Packaging
1 g in glass bottle