5,7-dihydroxy-4-phenyl-2H-chromen-2-one

• ChemBase ID: 59639
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1(c2c(oc(=O)c1)cc(cc2O)O)c1ccccc1
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C15H10O4/c16-10-6-12(17)15-11(9-4-2-1-3-5-9)8-14(18)19-13(15)7-10/h1-8,16-17H
• InChIKey: HUQKUJNSVHEHIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: serratin
• Synonyms: 5,7-Dihydroxy-4-phenyl-2H-chromen-2-one; 5,7-Dihydroxy-4-phenylcoumarin; 5,7-二羟基-4-苯基香豆素

Database IDs

• CAS Number: 7758-73-8
• MDL Number: MFCD01078551
• PubChem SID: 162064402; 24880919
• PubChem CID: 5398649

CALCULATED PROPERTIES

• Acid pKa: 7.3307333
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6031017
• LogD (pH = 7.4): 2.2642684
• Log P: 2.6094275
• Molar Refractivity: 79.0631 cm^3
• Polarizability: 26.495138 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227-233 °C(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C15H10O4
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 578320

Packaging
1 g in glass bottle