3-(2-Thenoyl)propionsaeure

3-(2-Thenoyl)propionic acid

HCID 78385

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Grundinformationen

CAS: 4653-08-1
Standard-SMILES: O=C(O)CCC(=O)c1cccs1
InChIKey: ULJMYWHLMLRYSO-UHFFFAOYSA-N
Summenformel: C8H8O3S
Durchschnittliche Molmasse: 184,21 g/mol
Monoisotopische Masse: 184,01941512

Überblick

4-oxo-4-(2-thienyl)butyric acid is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It is functionally related to a butyric acid.

Namen und Bezeichner

Bevorzugter Name: 3-(2-Thenoyl)propionic acid
IUPAC: 4-oxo-4-thiophen-2-ylbutanoic acid
Lokaler Name: 3-(2-Thenoyl)propionsaeure
Englischer Name: 4-Oxo-4-(2-thienyl)butyric acid
Summenformel: C8H8O3S
Molmasse: 184.21

Namen und Synonyme

3-(2-Thenoyl)propionic acidEINECS 225-089-5DTXSID10196867NSC 9624NSC 31635RefChem:491332DTXCID50119358225-089-54653-08-14-Oxo-4-(2-thienyl)butyric acid4-oxo-4-(thiophen-2-yl)butanoic acid4-oxo-4-(2-thienyl)butanoic acid

Weitere Namen anzeigen

4-Oxo-4-(thiophen-2-yl)3-(2-Theonyl)Propionic acidγ-Oxo-2-thiophenebutyric acidγ-Oxo-2-thiophenebutanoic acid4-OXO-4-THIEN-2-YLBUTANOIC ACID3-(ALPHA-THENOYL)PROPIONIC ACID

MFCD000225024-oxo-4-thiophen-2-ylbutanoic acid4-oxo-4-(thien-2-yl)butanoic acid4-(2-thiophenyl)-4-oxobutanoic acid3-(2-thenoyl)propanoic acidCHEMBL4463491CHEBI:644343-(.alpha.-Thenoyl)propionic acid

Datenbank-Bezeichner

CAS: 4653-08-1
PubChem CID: 78385
DTXSID: DTXSID10196867
ChEMBL: CHEMBL4463491
ChEBI: CHEBI:64434
EC Number: 225-089-5
Nikkaji: J265.529B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 82,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 191

Physikochemische Eigenschaften

Schmelzpunkt: 118 · 118-121 °C(lit.)
Siedepunkt: 400.5 · 400.5±25.0 °C(Predicted)
Dichte: 1.334 · 1.334±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 4.44 · 4.44±0.17(Predicted)
BRN: 133870 · 133870
InChI: 1S/C8H8O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-2,5H,3-4H2,(H,10,11)
InChIKey: ULJMYWHLMLRYSO-UHFFFAOYSA-N
SMILES: OC(=O)CCC(=O)c1cccs1
CAS Datenbank: 4653 · 4653-08-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.