1-(2-Thienyl)propan-1-on

2-Propionylthiophene

HCID 26179CAS 13679-75-9

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Grundinformationen

Standard-SMILES: CCC(=O)c1cccs1
InChIKey: MFPZQZZWAMAHOY-UHFFFAOYSA-N
Summenformel: C7H8OS
Durchschnittliche Molmasse: 140,2 g/mol
Monoisotopische Masse: 140,02958588

Überblick

2-Propanoylthiophene is an aromatic ketone.

Namen und Bezeichner

Bevorzugter Name: 2-Propionylthiophene
IUPAC: 1-thiophen-2-ylpropan-1-one
Lokaler Name: 1-(2-Thienyl)propan-1-on
Englischer Name: 1-(2-Thienyl)-1-propanone
Summenformel: C7H8OS
Molmasse: 140.2

Namen und Synonyme

2-Propionylthiophene13679-75-91-(2-Thienyl)-1-propanone1-(thiophen-2-yl)propan-1-one2-Propanoylthiophene1-(2-Thienyl)propan-1-one1-Propanone, 1-(2-thienyl)-Ethyl 2-Thienyl KetoneNY658TVP5MEINECS 237-182-8NSC 76041NSC-76041

Weitere Namen anzeigen

1-(2-Thienyl)propanoneAKOS B000292Compound Fr13688ETHYL THIENYL KETONEThiophene, 2-propionyl2-Propionylthiophene>2-(1-propionyl)thiophene

DTXSID70159933RefChem:483247DTXCID2082424237-182-81-thiophen-2-ylpropan-1-oneMFCD000054462-propionylthiophen2-propionyithiophene

Datenbank-Bezeichner

CAS: 13679-75-9
PubChem CID: 26179
DTXSID: DTXSID70159933
ChEMBL: CHEMBL4453282
ChEBI: CHEBI:173590
UNII: NY658TVP5M
EC Number: 237-182-8
Nikkaji: J45.609H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 45,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 111

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesSurface tension

Flavoring AgentsEU Flavoring substances

Boiling Point107.00 °C. @ 11.00 mm Hg

Melting Point57.00 °C. @ 760.00 mm Hg

Physikochemische Eigenschaften

Siedepunkt: 107 °C11 · 107 °C11 mm Hg(lit.)
Dichte: 1.126 g/mL · 1.126 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.553(lit.)
Flammpunkt: 213 °F · 213 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: clear liquid to cloudy liquid
Farbe: Colorless to Red to Green
Wichte: 1.126 · 1.126
Geruch (Odor): 0.01 % · at 0.01 % in propylene glycol. creamy caramel
Geruchsart: creamy
BRN: 108934 · 108934
InChI: 1S/C7H8OS/c1-2-6(8)7-4-3-5-9-7/h3-5H,2H2,1H3
InChIKey: MFPZQZZWAMAHOY-UHFFFAOYSA-N
SMILES: CCC(=O)c1cccs1
LogP: 1.779 · 1.779 (est)
CAS Datenbank: 13679 · 13679-75-9(CAS DataBase Reference)
NIST chemische Informationen: 1 · 1-(2-Thienyl)-1-propanone(13679-75-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1417) of reports.

Warning

H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 1417 reports by companies from 5 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 1-Propanone, 1-(2-thienyl)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

1-Propanone, 1-(2-thienyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (> 99.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 36-26
hazard_class: IRRITANT
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm

Anwendungen

Verwenden1-(2-Thienyl)-1-propanone is used in the production of 2-Thiothinone Hydrochloride, an analog of methcathinone hydrochloride (M225925), which is a controlled substance (stimulant).