2,6,7-trihydroxy-9-phenyl-3H-xanthen-3-one

• ChemBase ID: 103457
• Molecular Formular: C19H12O5
• Molecular Mass: 320.29558
• Monoisotopic Mass: 320.06847348
• SMILES: Oc1cc2c(cc1O)c(c1ccccc1)c1cc(O)c(=O)cc1o2
• Canonical SMILES: Oc1cc2c(cc1O)oc1c(c2c2ccccc2)cc(c(=O)c1)O
• InChI: InChI=1S/C19H12O5/c20-13-6-11-17(8-15(13)22)24-18-9-16(23)14(21)7-12(18)19(11)10-4-2-1-3-5-10/h1-9,20-22H
• InChIKey: YDCFOUBAMGLLKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6,7-trihydroxy-9-phenyl-3H-xanthen-3-one
• IUPAC Traditional name: 2,6,7-trihydroxy-9-phenylxanthen-3-one
• Synonyms: 2,6,7-Trihydroxy-9-phenyl-3H-xanthen-3-one; 9-Phenyl-2,6,7-trihydroxy-3-fluorone; 9-Phenyl-3-fluorone; 2,6,7-Trihydroxy-9-phenylisoxanthen-3-one; Fluorone Black; 9-Phenyl-2,3,7-trihydroxy-6-fluorone; 2,6,7-Trihydroxy-9-phenyl-isoxanthen-3-one; 9-Phenyl-3-fluorone; 9-PHENYL-2,3,7-TRIHYDROXY-6-FLUORONE; 9-PHENYL-2,3,7-TRIHYDROXY-6-FLUORONE; PHENYLFLUORONE; 2,6,7-三羟基-9-苯基-3H-占吨-3-酮; 2,6,7-三羟基-9-苯基荧光酮; 苯基荧光酮; 2,6,7-三羟基-9-苯基-3H-呫吨-3-酮; 苯基荧光酮; 苯芴酮; 锗试剂; 9-苯基-2,3,7-三羟基-6-荧光酮

Database IDs

• CAS Number: 975-17-7
• EC Number: 213-550-3
• MDL Number: MFCD00005048
• Beilstein Number: 40910
• PubChem SID: 24898442; 162090386; 24887321
• PubChem CID: 70420

CALCULATED PROPERTIES

• Acid pKa: 6.5295916
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.7662942
• LogD (pH = 7.4): 1.9012206
• Log P: 2.8050234
• Molar Refractivity: 100.1047 cm^3
• Polarizability: 33.27445 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C; >300°C
• Absorption Wavelength: λmax 552 nm

Safety Information

• Storage Condition: 0°C
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• 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: ≥98.0%; ≥98.0% (TLC)
• Grade: technical grade
• Ignition Residue: ≤0.1%
• Quality: for spectrophotometric det. of metal ions
• Empirical Formula (Hill Notation): C19H12O5
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02151847

Orange powder An iron mordant metachrome dye useful as a substitute for hematoxylin.

MP Biomedicals - 05216635

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 78550

Other Notes
Reagent for the spectrophotometric determination of many metals1,2
Quantity
λmax. 546 nm, log ε 4.5 (c= 0.01 in NaOH)

Sigma Aldrich - P36800

Application
An iron mordant metachrome dye
Packaging
1 g in glass bottle