2-Thienylessigsaeure

2-Thiopheneacetic acid

HCID 15970CAS 1918-77-0

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Grundinformationen

Standard-SMILES: O=C(O)Cc1cccs1
InChIKey: SMJRBWINMFUUDS-UHFFFAOYSA-N
Summenformel: C6H6O2S
Durchschnittliche Molmasse: 142,18 g/mol
Monoisotopische Masse: 142,00885043

Überblick

2-thienylacetic acid is a thiophene compound having a carboxymethyl group at the 2-position. It has a role as an allergen. It is a monocarboxylic acid and a member of thiophenes. It is functionally related to an acetic acid. It is a conjugate acid of a thien-2-ylacetate.

Namen und Bezeichner

Bevorzugter Name: 2-Thiopheneacetic acid
IUPAC: 2-thiophen-2-ylacetic acid
Lokaler Name: 2-Thienylessigsaeure
Englischer Name: 2-Thiopheneacetic acid
Summenformel: C6H6O2S
Molmasse: 142.18

Namen und Synonyme

2-Thiopheneacetic acid1918-77-02-(thiophen-2-yl)acetic acid2-Thienylacetic acidTHIOPHENE-2-ACETIC ACID2-thiophen-2-ylacetic acidA8S4F49X7ACHEBI:45807DTXSID5062059RefChem:483754DTXCID3036024217-639-8

Weitere Namen anzeigen

2-ThiopheneThien-2-ylacetateAKOS BBS-000037282-thienylaceticaciRARECHEM AL BO 0215TIMTEC-BB SBB004145

Thiopheneacetic acid2-(2-thienyl)acetic acidMFCD00005458thiophen-2-ylacetic acid(Thien-2-yl)acetic acid2-THIOPHENE ACETIC ACID69492-74-62-THENYLACETIC ACID

Datenbank-Bezeichner

CAS: 1918-77-0、69492-74-6
PubChem CID: 15970
DTXSID: DTXSID5062059
ChEBI: CHEBI:45807
UNII: A8S4F49X7A
EC Number: 217-639-8
Nikkaji: J86.569I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 114

Physikochemische Eigenschaften

Schmelzpunkt: 63 · 63-64 °C (lit.)
Siedepunkt: 160 °C/22 · 160 °C/22 mmHg (lit.)
Dichte: 1.365 · 1.365 (estimate)
Brechungsindex: 1.53 · 1.5300 (estimate)
Flammpunkt: 160 °C/22mm · 160°C/22mm
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
pka: 4.23 · 4.23±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Slightly brown to brown
Wasserlöslichkeit: Soluble in water, ethanol, ether and carbon tetrachloride.
BRN: 114551 · 114551
InChI: 1S/C6H6O2S/c7-6(8)4-5-2-1-3-9-5/h1-3H,4H2,(H,7,8)
InChIKey: SMJRBWINMFUUDS-UHFFFAOYSA-N
SMILES: OC(=O)Cc1cccs1
CAS Datenbank: 1918 · 1918-77-0(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Thiopheneacetic acid(1918-77-0)
EPA chemische Informationen: 2 · 2-Thiopheneacetic acid (1918-77-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H290 (12.7%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 71 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 2-Thiopheneacetic acid

Status: Active Update: 14-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/22642

Hazard Classes and CategoriesMet. Corr. 1 (12.7%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29349990
risk_code: 34-37-36/37/38
hazard_code: C,Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45-24/25-27
hazard_class: 8
packing_group: III
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2-Thiopheneacetic acid: ACTIVE

Anwendungen

Verwenden2-Thiopheneacetic acid is used in the preparation of rosette-like nanoscale gold materials. Further, it is used as a pharmaceutical intermediate for cefaloridine and cefalotin sodium.