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

• ChemBase ID: 296549
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1ccc2c(c1)c(=O)c(c(o2)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)c1oc2ccccc2c(=O)c1O
• InChI: InChI=1S/C15H10O4/c16-10-7-5-9(6-8-10)15-14(18)13(17)11-3-1-2-4-12(11)19-15/h1-8,16,18H
• InChIKey: GPGOCTLAUAHUQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14919-49-4
• MDL Number: MFCD00017690
• PubChem SID: 180682080
• PubChem CID: 688715

CALCULATED PROPERTIES

• Acid pKa: 8.451644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4165127
• LogD (pH = 7.4): 2.3802018
• Log P: 2.4169955
• Molar Refractivity: 70.9195 cm^3
• Polarizability: 26.487045 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283-288°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%