2-Isopropylthioxanthone - Moligand™, ≥98%(GC) , CAS No.5495-84-1

CAS: 5495-84-1 Cat. No.: I138984 Formula: C₁₆H₁₄OS Molecular Weight: 254.35 EC Number: 226-827-9

GRADE & PURITY Moligand™, ≥98%(GC)

Synonyms

KTALPKYXQZGAEG-UHFFFAOYSA- | PD158958 | EINECS 226-827-9 | I0678 | STK370619 | 2-Isopropylthioxanthone (2-ITX) | 2-Isopropyl-9H-thioxanthen-9-one | 2-(propan-2-yl)-9H-thioxanthen-9-one | 2-Isopropyltioxanthone | A830425 | ISOPROPYL THIOXANTHONE [INCI] | N

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Overview

2-Isopropylthioxanthone is a compound, which can play the role of a sulphur type photoinitiator in printing industries and UV-cured inks for food packaging materials.

Specifications

Synonyms

KTALPKYXQZGAEG-UHFFFAOYSA- | PD158958 | EINECS 226-827-9 | I0678 | STK370619 | 2-Isopropylthioxanthone (2-ITX) | 2-Isopropyl-9H-thioxanthen-9-one | 2-(propan-2-yl)-9H-thioxanthen-9-one | 2-Isopropyltioxanthone | A830425 | ISOPROPYL THIOXANTHONE [INCI] | N

Specifications & Purity

Moligand™, ≥98%(GC)

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Grade

Moligand™

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

504755395

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755395

Canonical Smiles

CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O

IUPAC Name

2-propan-2-ylthioxanthen-9-one

InChIKey

KTALPKYXQZGAEG-UHFFFAOYSA-N

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

Isomeric SMILES

CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O

WGK Germany

3

Molecular Weight

254.35

Reaxy-Rn

1575754

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1575754&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thiochromenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thiochromenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiochromenes
• Alternative Parents: 1-benzothiopyrans Benzenoids Heteroaromatic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thiochromene - 1-benzothiopyran - Benzothiopyran - Benzenoid - Heteroaromatic compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thiochromenes. These are organosulfur compounds that are analogues to chromene, with the difference that a sulfur atom replaces the oxygen atom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in toluene
• Sensitivity: Light sensitive.
• Melt Point(°C): 76 °C
• Molecular Weight: 254.300 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 254.077 Da
• Monoisotopic Mass: 254.077 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 325.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1