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

• ChemBase ID: 75566
• Molecular Formular: C15H10O3
• Molecular Mass: 238.2381
• Monoisotopic Mass: 238.06299418
• SMILES: o1c(cc(=O)c2c1ccc(c2)O)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)c(=O)cc(o2)c1ccccc1
• InChI: InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H
• InChIKey: GPZYYYGYCRFPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-phenyl-4H-chromen-4-one
• IUPAC Traditional name: 6-hydroxyflavone
• Synonyms: 6-Hydroxyflavone; 6-Monohydroxyflavone; 6-Hydroxy-2-phenyl-4-benzopyrone; 6-Hydroxyflavone; 6-羟基黄酮

Database IDs

• CAS Number: 6665-83-4
• EC Number: 229-704-8
• MDL Number: MFCD00017329
• Beilstein Number: 15827
• PubChem SID: 24865723; 162040484
• PubChem CID: 72279
• CHEMBL: 138649
• Chemspider ID: 65233
• KEGG ID: C14137
• Wikipedia Title: 6-Hydroxyflavone

CALCULATED PROPERTIES

• Acid pKa: 9.136983
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6637201
• LogD (pH = 7.4): 2.6559827
• Log P: 2.6638198
• Molar Refractivity: 68.9521 cm^3
• Polarizability: 25.867739 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C; 234-236 °C(lit.); 234-236°C; 234-236°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• 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: rat ... Ar(24208), Gabra2(29706)

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C15H10O3

DETAILS

Sigma Aldrich - 411035

Packaging
1 g in glass bottle