Methyl-2-thienylketon

Ethanone, 1-(2-thienyl)- · 2-Thienyl methyl ketone · AKOS 91936 · 2-Acetothienone · 2-Acetylthioph · 2-ACETYLTHIOLE · 2-Acetylthiophen · 1-(2-Thienyl)-1-ethanone

https://huagongshe.com/de/chemical/6920

Molekülstruktur von Methyl-2-thienylketon

Identifikatoren & physikalische Daten

CAS No.	88-15-3
Summenformel	C6H6OS
Durchschnittliche Molmasse	126,18 g/mol
Monoisotopische Masse	126,01393581 g/mol
SMILES	CC(=O)c1cccs1
InChIKey	WYJOVVXUZNRJQY-UHFFFAOYSA-N
PubChem CID	6920
ChEMBL	CHEMBL401911
ChEBI	CHEBI:179841
EC No.	201-804-6
DTXSID	DTXSID2058960
Lokaler Name	Methyl-2-thienylketon

Chemische & physikalische Eigenschaften

XLogP	1,2
Polarare Oberfläche (TPSA)	45,3
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	1
Schwere Atome	8
Formalladung	0
Komplexität	101
Stoffklassen	Other Classes -> Thiophenes
SpringerMaterials Properties	Chemical shift
Duftstoffe	Fragrance Ingredient (2-Acetylthiophene) -> IFRA transparency List
LogP (Verteilungskoeffizient)	1.251.27
Aromastoffe	EU Flavoring substances
Löslichkeit	14 mg/mL at 30 °C14g/lInsoluble in water.
Siedepunkt	213.00 °C. @ 760.00 mm Hg214 °C (lit.)
Schmelzpunkt	9 °C10-11 °C (lit.)
Dampfdruck	0.36 [mmHg]2.7 hPa (50 °C)
Physical Description	Pale yellow liquid with a slightly sweet odor[Alfa Aesar MSDS]
Dichte	1.168 g/mL at 25 °C (lit.)
Brechungsindex	n20/D 1.565(lit.)
Flammpunkt	196 °F
Lagerbedingungen	Store below +30°C.
Aggregatzustand	Liquid
Farbe	Clear pale yellow to light brown
Geruch	at 100.00 %. sulfurous nutty hazelnut walnut
Geruchsart	sulfurous
Biologische Quelle	synthetic
BRN	107910
Hauptanwendungen	flavors and fragrances
InChI	1S/C6H6OS/c1-5(7)6-3-2-4-8-6/h2-4H,1H3
InChIKey	WYJOVVXUZNRJQY-UHFFFAOYSA-N
SMILES	CC(=O)c1cccs1
LogP (Verteilungskoeffizient)	1.250
CAS Datenbank	88-15-3(CAS DataBase Reference)
NIST chemische Informationen	Ethanone, 1-(2-thienyl)-(88-15-3)
EPA chemische Informationen	Ethanone, 1-(2-thienyl)- (88-15-3)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH302 (87.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P262, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P316, P317, P321, P330, P361+P364, P362+P364, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1479 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Chemical: Ethanone, 1-(2-thienyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethanone, 1-(2-thienyl)-: Does not have an individual approval but may be used under an appropriate group standard
Gefahrenübersicht	Intraperitoneal LD50 (mouse) = 40 mg/kg[RTECS] May cause irritationToxic by ingestion, inhalation, and skin absorption[Alfa Aesar MSDS] See Thiophene.
Hazard Classes and Categories	Acute Tox. 4 (87.6%)
Toxicity Data	LC50 (rat) = 730 mg/m3/4hr
F	13
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
UN-Transportnummer	UN 2810 6.1/PG 2
Zollcode	29349990
RTECS-Nr.	OB6300000
R-Sätze (R)	25-23/24/25-20/21/22
Toxizität	LD50 orally in Rabbit: 25 - 200 mg/kg LD50 dermal Rat 370 mg/kg
Gefahrensymbole	T,Xi,Xn
hazard_note	Irritant
Sicherheitshinweise (S)	45-38-36/37/39-28-36

Anwendungen & Verwendung

Verwenden

2-Acetylthiophene(2AT) is used as an intermediate in the manufacturing of drugs like Tiamonium Iodide, Suprofan, Stepronin, Tenonitrozole, Namirotene, etc. 2AT is used as an important precursor to thiophene-2-acetic acid (T2AA) or its acid chloride (Cl) and thiophene-2-carboxylic acid (T2CA) (Cl). It is important that the process used to synthesize 2AT yields the lowest amount of 3- acetylthiophene isomer.