2-[(2H7)propan-2-yl]-9H-thioxanthen-9-one

• ChemBase ID: 157122
• Molecular Formular: C16H14OS
• Molecular Mass: 254.34676
• Monoisotopic Mass: 254.07653607
• SMILES: CC(c1ccc2c(c1)c(=O)c1ccccc1s2)C
• 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-[(^2H₇)propan-2-yl]-9H-thioxanthen-9-one
• IUPAC Traditional name: 2-[(^2H₇)propan-2-yl]thioxanthen-9-one
• Synonyms: ITX-d7; 2-Isopropyl-d7-thioxanthen-9-one; 2-(1-Methylethyl-d7)-9H-thioxanthen-9-one; 2-(Isopropyl-d7)-9H-thioxanthen-2-one; 2-(Isopropyl-d7)thioxanthen-9-one; Photocure ITX-P-d7; Quantacure 597-d7; Quantacure 659-d7; Quantacure ITX-d7; Speedcure ITX-d7; 2-Isopropyl-d7 Thioxanthone; 2-异丙基-d7-硫杂蒽-9-酮

Database IDs

• CAS Number: 1173019-24-3
• MDL Number: MFCD09842833
• PubChem SID: 162251259
• PubChem CID: 71312403

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: 29.849298 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+7

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard, for environmental analysis
• Empirical Formula (Hill Notation): C16D7H7OS

DETAILS

Toronto Research Chemicals - I873502

A labelled 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)