Thioxanthene

HCID 67495CAS 261-31-4

Substructure search Find similar structures

Basic information

Standard SMILES: c1ccc2c(c1)Cc1ccccc1S2
InChIKey: PQJUJGAVDBINPI-UHFFFAOYSA-N
Molecular formula: C13H10S
Average molar mass: 198.29 g/mol
Monoisotopic mass: 198.05032132

Overview

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

Names & identifiers

Preferred name: Thioxanthene
IUPAC: 9H-thioxanthene
English name: Thioxanthene
Molecular formula: C13H10S
Molecular weight: 198.28

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 25.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 181

Experimental & physicochemical properties

CosmeticsAntioxidant; Hair conditioning

SpringerMaterials PropertiesSchoenflies notation

LogP3.86

Physicochemical properties

Melting point: 128 · 128-131°C
Boiling point: 340 °C/730mmHg · 340°C/730mmHg
Density: 1.1424 · 1.1424 (rough estimate)
refractive index: 1.672 · 1.6720 (estimate)
storage temp.: 2 · 2-8°C
form: Crystals and Needles
color: White
Cosmetics Ingredients Functions: ANTIOXIDANTHAIR CONDITIONING
LogP: 4.33 · 4.330 (est)
FDA UNII: 1 J3P67894A · 1J3P67894A
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 302 · H302-H410
Precautionary statements: 264 · P264-P270-P273-P301+P312-P391-P501
RIDADR: 3077 · UN 3077 9 / PGIII
HS Code: 29349990 · 29349990

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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%)