3,6-dihydroxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 136922
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1ccc(cc1)c1c(c(=O)c2cc(ccc2o1)O)O
• Canonical SMILES: Oc1ccc2c(c1)c(=O)c(c(o2)c1ccccc1)O
• InChI: InChI=1S/C15H10O4/c16-10-6-7-12-11(8-10)13(17)14(18)15(19-12)9-4-2-1-3-5-9/h1-8,16,18H
• InChIKey: XHLOLFKZCUCROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dihydroxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 3,6-dihydroxy-2-phenylchromen-4-one
• Synonyms: 3,6-Dihydroxyflavone; 3,6-二羟基黄酮

Database IDs

• CAS Number: 108238-41-1
• MDL Number: MFCD00143082
• PubChem SID: 24866279; 162231189
• PubChem CID: 688659

CALCULATED PROPERTIES

• Acid pKa: 8.742155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4167476
• LogD (pH = 7.4): 2.397635
• Log P: 2.4169955
• Molar Refractivity: 70.9195 cm^3
• Polarizability: 26.48731 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-234 °C(lit.); 231-234°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C15H10O4
• Classification: Rare Derivatives of Natural Compounds