9H-xanthen-9-one

• ChemBase ID: 72996
• Molecular Formular: C13H8O2
• Molecular Mass: 196.20142
• Monoisotopic Mass: 196.0524295
• SMILES: c1ccc2c(c1)c(=O)c1c(o2)cccc1
• Canonical SMILES: O=c1c2ccccc2oc2c1cccc2
• InChI: InChI=1S/C13H8O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
• InChIKey: JNELGWHKGNBSMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-xanthen-9-one
• IUPAC Traditional name: 9H-xanthen-9-one; xanthone
• Synonyms: 9-Xanthenone; Xanthone; Genicide; Benzophenone oxide; Diphenylene ketone oxide; Xanthone; 9-oxo-xanthene; diphenyline ketone oxide; Xanthen-9-one; 氧杂蒽酮; 呫吨酮; 氧杂蒽酮

Database IDs

• CAS Number: 90-47-1
• EC Number: 201-997-7
• MDL Number: MFCD00005060
• Beilstein Number: 140443
• Merck Index: 1410062
• PubChem SID: 24902151; 24890164; 162037916
• PubChem CID: 7020
• CHEBI ID: 37647
• CHEMBL: 186784
• Chemspider ID: 6753
• Wikipedia Title: Xanthone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9596403
• LogD (pH = 7.4): 2.9596403
• Log P: 2.9596403
• Molar Refractivity: 56.8163 cm^3
• Polarizability: 21.98814 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: sl. sol. in hot water
• Apperance: off-white solid
• Melting Point: 172-174 °C(lit.); 172-177 °C; 174°C; 174-176°C; 174-178°C
• Boiling Point: 349-350 °C/730 mmHg(lit.); 349-350°C/730mm; 350-351°C; 351°C

Safety Information

• Storage Condition: -20°C; Room Temperature (15-30°C)
• Storage Warning: Irritant
• RTECS: ZD5711000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22; R36/37/38
• Safety Statements: S26 S37
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Pharmacology Properties

• Gene Information: mouse ... Prkch(18755)

Product Information

• Purity: ≥97.0% (HPLC); 97%; 98%; 99%
• Grade: purum
• Salt Data: Free Base
• Impurities: ≤0.5% xanthene
• Empirical Formula (Hill Notation): C13H8O2
• Classification: Rare Genuine Natural Compounds

DETAILS

MP Biomedicals - 05219996

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02158305

Purity: 98%

Selleck Chemicals - S2372

Research Area: Cardiovascular Disease
Biological Activity:
Xanthone is an organic compound. It can be prepared by the heating of phenyl salicylate. In 1939, xanthone was introduced as an insecticide and it currently finds uses as ovicide for codling moth eggs and as a larvicide. Xanthone is also used in the preparation of xanthydrol, which is used in the determination of urea levels in the blood. [1]

Sigma Aldrich - X600

Packaging
25 g in poly bottle

REFERENCES

• http://en.wikipedia.org/wiki/Xanthone