2-(3,4-dihydroxyphenyl)-4H-chromen-4-one

• ChemBase ID: 92290
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: o1c2ccccc2c(=O)cc1c1ccc(c(c1)O)O
• Canonical SMILES: Oc1ccc(cc1O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
• InChIKey: SRNPMQHYWVKBAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4-dihydroxyphenyl)chromen-4-one
• Synonyms: 3',4'-Dihydroxyflavone; 3',4'-Dihydroxyflavone; 3,4-二羟基黄酮

Database IDs

• CAS Number: 4143-64-0
• MDL Number: MFCD00017600
• Beilstein Number: 212540
• PubChem SID: 162078988
• PubChem CID: 145726

CALCULATED PROPERTIES

• Molar Refractivity: 70.933 cm^3
• Polarizability: 26.478672 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 8.70376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3599846
• LogD (pH = 7.4): 2.3393426
• Log P: 2.3602545

PROPERTIES

Physical Property

• Melting Point: 249-252°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%