2-Isopropyl-9H-thioxanthen-9-on

2-Isopropylthioxanthone

HCID 79633CAS 5495-84-1

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Grundinformationen

Standard-SMILES: CC(C)c1ccc2sc3ccccc3c(=O)c2c1
InChIKey: KTALPKYXQZGAEG-UHFFFAOYSA-N
Summenformel: C16H14OS
Durchschnittliche Molmasse: 254,3 g/mol
Monoisotopische Masse: 254,07653607

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: 2-Isopropylthioxanthone
IUPAC: 2-propan-2-ylthioxanthen-9-one
Lokaler Name: 2-Isopropyl-9H-thioxanthen-9-on
Englischer Name: 2-Isopropylthioxanthone
Summenformel: C16H14OS
Molmasse: 254.35

Namen und Synonyme

2-Isopropylthioxanthone5495-84-12-Isopropyl-9H-thioxanthen-9-one2-(propan-2-yl)-9H-thioxanthen-9-one9H-Thioxanthen-9-one, 2-(1-methylethyl)-Isopropyl thioxanthoneDTXSID104469154KUS6SE2TPL-ITXDTXCID9024691RefChem:473931226-827-9

Weitere Namen anzeigen

ITXOMNIRAD ITXPhotoinitiator ITX2-IsopropylthioxanthonISOPROPYLTHIOXANTHONE2-isopropyithioxanthonePhotocure-Itx2-isopropylthioxantone

2-Isopropyl Thioxanthone2-Isopropyltioxanthone2-propan-2-ylthioxanthen-9-one2-Isopropylthioxanthen-9-one54958-41-7MFCD00055658Quantacure itxSpeedcure ITX

Datenbank-Bezeichner

CAS: 5495-84-1
PubChem CID: 79633
DTXSID: DTXSID1044691
ChEMBL: CHEMBL3184930
UNII: 54KUS6SE2T
EC Number: 226-827-9
Nikkaji: J210.557H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 5,1
Polarare Oberfläche (TPSA): 42,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 18
Formalladung: 0
Komplexität: 325

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionLarge Crystals; CBI

Collision Cross Section155.5 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID1044691]

Physikochemische Eigenschaften

Schmelzpunkt: 76 °C · 76 °C
Siedepunkt: 398.9 · 398.9±32.0 °C(Predicted)
Dichte: 1.199 · 1.199±0.06 g/cm3(Predicted)
Dampfdruck: 0 Pa · 0Pa at 20℃
Flammpunkt: 210 °C · 210 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Ethyl Acetate (Slightly)
Aggregatzustand: Solid
Farbe: Pale Yellow to Light Yellow
Wasserlöslichkeit: 340 μg/L · 340μg/L at 20℃
Major Application: environmental
Kosmetik-Inhaltsstoffe Funktionen: SKIN CONDITIONING
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
SMILES: CC(C)c1ccc2Sc3ccccc3C(=O)c2c1
LogP: 5.59 at · 5.59 at 20℃
CAS Datenbank: 5495 · 5495-84-1(CAS DataBase Reference)
NIST chemische Informationen: 9 H-thioxanthen-9-one, · 9H-thioxanthen-9-one, 2-(1-methylethyl)-(5495-84-1)
EPA chemische Informationen: 9 H-Thioxanthen-9-one, · 9H-Thioxanthen-9-one, 2-(1-methylethyl)- (5495-84-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 57.4% (189 of 329) of all reports.

Warning

H302 (17%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P264, P270, P273, P280, P301+P317, P318, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 329 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 5 Einträge

Chemical: 9H-Thioxanthen-9-one, 2-(1-methylethyl)-

Regulation (EC) No 1935/2004 (amended)

9H-Thioxanthen-9-one, 2-(1-methylethyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 9H-Thioxanthen-9-one, 2-(1-methylethyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 18-01-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/24945

2-isopropyl-9H-thioxanthen-9-one: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (17%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29349990
risk_code: 22
hazard_code: Xn
safety_code: 20/21-58
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Acute 1Aquatic Chronic 1Repr. 2

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: 75,000 - <500,000 lb

Consumer UsesPigment

Industry UsesNot Known or Reasonably Ascertainable

General Manufacturing Information · 2 Einträge

Synthetic Dye and Pigment Manufacturing

9H-Thioxanthen-9-one, 2-(1-methylethyl)-: ACTIVE

Anwendungen · 2 Einträge

Beschreibung2-Isopropylthioxanthone (ITX) has been widely used in many processes, such as printing inks, surface coatings, microelectronics, and photoresists. Nevertheless, it was also widely used in UV curing to promote the polymerization of inks used in paper- or plastic-based packaging materials because of its high photoinitiation efficiency and absorption characteristics at near-UV range (370385 nm).

Verwenden2-Isopropylthioxanthone is a thioxanthone derivative useful as photoinitiators.