2-(propan-2-yl)-9H-thioxanthen-9-one

• ChemBase ID: 156901
• Molecular Formular: C16H14OS
• Molecular Mass: 254.34676
• Monoisotopic Mass: 254.07653607
• SMILES: CC(C)c1ccc2c(c1)c(=O)c1ccccc1s2
• Canonical SMILES: CC(c1ccc2c(c1)c(=O)c1c(s2)cccc1)C
• InChI: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3
• InChIKey: KTALPKYXQZGAEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-9H-thioxanthen-9-one
• IUPAC Traditional name: 2-isopropylthioxanthen-9-one
• Synonyms: 2-Isopropyl-thioxanthene-9-on; 2-Isopropyl-9H-thioxanthen-9-one; 2-Isopropylthioxanthone; 2-(1-Methylethyl)-9H-thioxanthen-9-one; 2-Isopropyl-9H-thioxanthen-2-one; 2-Isopropylthioxanthen-9-one; ITX; Photocure ITX-P; Quantacure 597; Quantacure 659; Quantacure ITX; Speedcure ITX; 2-Isopropyl Thioxanthone; 2-异丙基-9H-硫杂蒽-9-酮; 2-异丙基噻吨酮

Database IDs

• CAS Number: 5495-84-1
• EC Number: 226-827-9
• MDL Number: MFCD00055658
• PubChem SID: 24861039; 162251038
• PubChem CID: 79633

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8931117
• LogD (pH = 7.4): 4.8931117
• Log P: 4.8931117
• Molar Refractivity: 77.4504 cm^3
• Polarizability: 29.768576 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 210 °C; 410 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C16H14OS

DETAILS

Toronto Research Chemicals - I873500

A thioxanthone derivative useful as photoinitiators.

REFERENCES

• le Fur, Y., et al.: J. Agric. Food Chem., 47, 2860 (1999)
• Sanz, M., et al.: Food Chem., 84, 133 (1999)
• Herent, M., et al.: J. Pharm. Biomed. Anal., 43, 886 (1999)