10H-Dibenzo[b,e]thiin

Thioxanthene

HCID 67495CAS 261-31-4

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Grundinformationen

Standard-SMILES: c1ccc2c(c1)Cc1ccccc1S2
InChIKey: PQJUJGAVDBINPI-UHFFFAOYSA-N
Summenformel: C13H10S
Durchschnittliche Molmasse: 198,29 g/mol
Monoisotopische Masse: 198,05032132

Überblick

9H-thioxanthene is a thioxanthene that consists of a xanthene skeleton in which the oxygen atom is replaced by a sulfur atom.

Namen und Bezeichner

Bevorzugter Name: Thioxanthene
IUPAC: 9H-thioxanthene
Lokaler Name: 10H-Dibenzo[b,e]thiin
Englischer Name: Thioxanthene
Summenformel: C13H10S
Molmasse: 198.28

Namen und Synonyme

9H-ThioxantheneThioxanthene261-31-4ThioxanthineThiaxantheneThiaxanthenUNII-1J3P67894AEINECS 205-972-1THIOXANTHENE [MI]1J3P67894ACHEBI:51055DTXSID20180732

Weitere Namen anzeigen

ThioxanetheneDibenzothiapyranThioxanthene CRSThioxanthene,98%Dibenzothiopyran

RefChem:189677THIOXANTHINE [INCI]CHEBI:51056DTXCID60103223205-972-1InChI=1/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9HPQJUJGAVDBINPI-UHFFFAOYSA-NThioxanthen

Datenbank-Bezeichner

CAS: 261-31-4
PubChem CID: 67495
DTXSID: DTXSID20180732
ChEMBL: CHEMBL79451
ChEBI: CHEBI:51055
UNII: 1J3P67894A
EC Number: 205-972-1
Nikkaji: J5.444E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,9
Polarare Oberfläche (TPSA): 25,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 14
Formalladung: 0
Komplexität: 181

Experimentelle und physikochemische Eigenschaften

CosmeticsAntioxidant; Hair conditioning

SpringerMaterials PropertiesSchoenflies notation

LogP3.86

Physikochemische Eigenschaften

Schmelzpunkt: 128 · 128-131°C
Siedepunkt: 340 °C/730mmHg · 340°C/730mmHg
Dichte: 1.1424 · 1.1424 (rough estimate)
Brechungsindex: 1.672 · 1.6720 (estimate)
storage temp.: 2 · 2-8°C
Aggregatzustand: Crystals and Needles
Farbe: White
Kosmetik-Inhaltsstoffe Funktionen: ANTIOXIDANTHAIR CONDITIONING
LogP: 4.33 · 4.330 (est)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information9H-Thioxanthene: 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 (97.5%)