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HCID 69713Erstellt: 29. Oktober 2026

2-Thienyl ketone

SKL055 · NSC 36725 · NSC 201397 · DI-2-THIENYL KETONE · DI2-THIENYLMETHANONE · DI-2-THIENYLCARBONYL · DITHIEN-2-YLMETHANONE · BIS(2-THIENYL) KETONE

https://huagongshe.com/de/chemical/69713

Identifikatoren & physikalische Daten

CAS No.	704-38-1
Summenformel	C9H6OS2
Durchschnittliche Molmasse	194,3 g/mol
Monoisotopische Masse	193,98600716 g/mol
SMILES	O=C(c1cccs1)c1cccs1
InChIKey	GUTQMBQKTSGBPQ-UHFFFAOYSA-N
PubChem CID	69713
EC No.	640-504-3
DTXSID	DTXSID50220670

Chemische & physikalische Eigenschaften

XLogP	3,3
Polarare Oberfläche (TPSA)	73,6
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	2
Schwere Atome	12
Formalladung	0
Komplexität	163
Schmelzpunkt	90-94 °C(lit.)
Siedepunkt	300.73°C (rough estimate)
Dichte	1.3731 (rough estimate)
Brechungsindex	1.5970 (estimate)
Lagerbedingungen	Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit	Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
Aggregatzustand	Solid
Farbe	White to Pale Yellow
BRN	129168
Hauptanwendungen	pharmaceutical small molecule
InChI	1S/C9H6OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6H
InChIKey	GUTQMBQKTSGBPQ-UHFFFAOYSA-N
SMILES	O=C(c1cccs1)c2cccs2
CAS Datenbank	704-38-1(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Skin Irrit. 2 (50%)Eye Irrit. 2 (50%)STOT SE 3 (50%)
Wassergefährdungsklasse (WGK)	3
Zollcode	29349990
Lagerklasse	11 - Combustible Solids

CAS No.

704-38-1

Summenformel

C9H6OS2

Durchschnittliche Molmasse

194,3 g/mol

Monoisotopische Masse

193,98600716 g/mol

SMILES

O=C(c1cccs1)c1cccs1

InChIKey

GUTQMBQKTSGBPQ-UHFFFAOYSA-N

PubChem CID

69713

EC No.

640-504-3

DTXSID

DTXSID50220670

Chemische & physikalische Eigenschaften

XLogP

3,3

Polarare Oberfläche (TPSA)

73,6

H-Brücken-Donoren

H-Brücken-Akzeptoren

Frei drehbare Bindungen

Schwere Atome

Formalladung

Komplexität

163

Schmelzpunkt

90-94 °C(lit.)

Siedepunkt

300.73°C (rough estimate)

Dichte

1.3731 (rough estimate)

Brechungsindex

1.5970 (estimate)

Lagerbedingungen

Keep in dark place,Sealed in dry,Room Temperature

Löslichkeit

Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)

Aggregatzustand

Solid

Farbe

White to Pale Yellow

BRN

129168

Hauptanwendungen

pharmaceutical small molecule

InChI

1S/C9H6OS2/c10-9(7-3-1-5-11-7)8-4-2-6-12-8/h1-6H

InChIKey

GUTQMBQKTSGBPQ-UHFFFAOYSA-N

SMILES

O=C(c1cccs1)c2cccs2

CAS Datenbank

704-38-1(CAS DataBase Reference)

Sicherheit & Vorschriften

GHS-Einstufung

WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard Classes and Categories

Skin Irrit. 2 (50%)Eye Irrit. 2 (50%)STOT SE 3 (50%)

Wassergefährdungsklasse (WGK)

Zollcode

29349990

Lagerklasse

11 - Combustible Solids