3-hydroxy-2-phenyl-4H-chromen-4-one

• ChemBase ID: 75556
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: o1c(c(O)c(=O)c2c1cccc2)c1ccccc1
• Canonical SMILES: O=c1c(O)c(oc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H
• InChIKey: HVQAJTFOCKOKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: flavonol
• Synonyms: 3-Hydroxy-2-phenylchromone; 3-Hydroxyflavone; 3-Hydroxyflavone; 黄酮醇; 3-羟基黄酮

Database IDs

• CAS Number: 577-85-5
• EC Number: 209-416-9
• MDL Number: MFCD00006832
• Beilstein Number: 15789
• PubChem SID: 24895634; 162040474
• PubChem CID: 11349

CALCULATED PROPERTIES

• Acid pKa: 9.292001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7204907
• LogD (pH = 7.4): 2.7150288
• Log P: 2.7205608
• Molar Refractivity: 68.9386 cm^3
• Polarizability: 25.878508 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172°C; 171-172 °C(lit.); 171-172°C

Safety Information

• Storage Warning: Irritant
• RTECS: LK8650000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: mouse ... Hexa(15211)

Product Information

• Purity: ≥98%; 98+%

DETAILS

Sigma Aldrich - H4280

包装
5 g in poly bottle
Application
Reactant involved in:
• Studies of photochemically-induced dioxygenase-type CO-release reactivity1
• Phase-transfer protection and deprotection of hydroxychromones2
• O-methylation with di-Me carbonate3Reactant involved in the synthesis of biologically active molecules including:
• 2-Chloropyridine derivatives for studies of antitumor agents and telomerase inhibitors4
• Dihydrochromenopyrazines and chromenoquinoxalines5Involved in studies of its electrochemical properties using voltammetric methodologies6