4,5,7-trihydroxy-3-phenyl-2H-chromen-2-one hydrate

• ChemBase ID: 152980
• Molecular Formular: C15H12O6
• Molecular Mass: 288.25218
• Monoisotopic Mass: 288.0633881
• SMILES: c1ccc(cc1)c1c(c2c(cc(cc2oc1=O)O)O)O.O
• Canonical SMILES: Oc1cc(O)c2c(c1)oc(=O)c(c2O)c1ccccc1.O
• InChI: InChI=1S/C15H10O5.H2O/c16-9-6-10(17)13-11(7-9)20-15(19)12(14(13)18)8-4-2-1-3-5-8;/h1-7,16-18H;1H2
• InChIKey: PGNAALCVWSQLDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,7-trihydroxy-3-phenyl-2H-chromen-2-one hydrate
• IUPAC Traditional name: 4,5,7-trihydroxy-3-phenylchromen-2-one hydrate
• Synonyms: 4,5,7-Trihydroxy-3-phenylcoumarin; 4,5,7-三羟基-3-苯基香豆素

Database IDs

• CAS Number: 4222-02-0
• PubChem SID: 24880859; 162247121
• PubChem CID: 54712686

CALCULATED PROPERTIES

• Acid pKa: 5.329528
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6963104
• LogD (pH = 7.4): -0.013628274
• Log P: 2.0907698
• Molar Refractivity: 71.8548 cm^3
• Polarizability: 27.199776 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268-272 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Purity: 97%
• Empirical Formula (Hill Notation): C15H10O5

DETAILS

Sigma Aldrich - 576425

Packaging
5 g in glass bottle