9H-thioxanthen-9-one

• ChemBase ID: 91091
• Molecular Formular: C13H8OS
• Molecular Mass: 212.26702
• Monoisotopic Mass: 212.02958588
• SMILES: s1c2ccccc2c(=O)c2c1cccc2
• Canonical SMILES: O=c1c2ccccc2sc2c1cccc2
• InChI: InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
• InChIKey: YRHRIQCWCFGUEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-thioxanthen-9-one
• IUPAC Traditional name: 9H-thioxanthen-9-one
• Synonyms: Thioxanthen-9-one; Thioxanthone; 9-Oxothioxanthene; Thioxanthone; Thioxanthen-9-one; 9-Oxo-9H-thioxanthene; 9H-Thioxanthen-9-one 98%; 9H-Thioxanthen-9-one; 噻吨-9-酮; 噻吨酮; 9-噻吨酮; 噻吨酮; 噻吨-9-酮; 9-噻吨酮

Database IDs

• CAS Number: 492-22-8
• EC Number: 207-749-4
• MDL Number: MFCD00005066
• Beilstein Number: 140978
• Merck Index: 149369
• PubChem SID: 24889176; 24889175; 24900139; 162077795
• PubChem CID: 10295

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6481025
• LogD (pH = 7.4): 3.6481025
• Log P: 3.6481025
• Molar Refractivity: 63.2596 cm^3
• Polarizability: 24.312117 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207-212 °C; 209-212 °C; 210-213 °C(lit.); 210-213°C; 210-213°C
• Boiling Point: 273 °C/715 mmHg(lit.); 371-373 °C/715 mmHg(lit.); 371-373°C/715mm; 371-373°C/715mm

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: rat ... Maoa(29253), Maob(25750)

Product Information

• Purity: ≥97.0% (HPLC); ≥98.5% (HPLC); 95+%; 97%; 98%
• Grade: puriss.; purum
• Empirical Formula (Hill Notation): C13H8OS

DETAILS

Sigma Aldrich - T34002

Packaging
25 g in poly bottle