3-Thenoesure

Thiophene-3-carboxylic acid

HCID 6918CAS 88-13-1

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Grundinformationen

Standard-SMILES: O=C(O)c1ccsc1
InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N
Summenformel: C5H4O2S
Durchschnittliche Molmasse: 128,15 g/mol
Monoisotopische Masse: 127,99320037

Überblick

structure in first source

Namen und Bezeichner

Bevorzugter Name: Thiophene-3-carboxylic acid
IUPAC: thiophene-3-carboxylic acid
Lokaler Name: 3-Thenoesure
Englischer Name: 3-Thiophenezoic acid
Summenformel: C5H4O2S
Molmasse: 128.15

Namen und Synonyme

Thiophene-3-carboxylic acidRefChem:9547988-13-13-Thiophenecarboxylic acid3-Thenoic acid3-thiophenezoic acid3-Thienylcarboxylic acidMFCD00005467.beta.-Thiophenic acid.beta.-Thiophenecarboxylic acidCHEMBL1645856V3012Q6BE

Weitere Namen anzeigen

3-Thenoylic acid3-ThiophenecarboxylicThiophene-3-carboxylic acid ,99%S0503AKOS 207-06JACS-88-13-1AKOS B013976

NSC-66314beta-Thiophenic acid3-Carboxythiophenebeta-Thiophenecarboxylic acidEINECS 201-802-5NSC 66314thiophene-3-carboxylicacidBRN 0001994

Datenbank-Bezeichner

CAS: 88-13-1
PubChem CID: 6918
DTXSID: DTXSID40236745
ChEMBL: CHEMBL164585
UNII: 6V3012Q6BE
EC Number: 201-802-5
Nikkaji: J4.287K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 8
Formalladung: 0
Komplexität: 103

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesChemical shift

Physikochemische Eigenschaften

Schmelzpunkt: 136 · 136-141 °C (lit.)
Siedepunkt: 260 °C · 260°C (estimate)
Dichte: 1.305 · 1.305 (estimate)
Brechungsindex: 1.516 · 1.5160 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: 0.2 g/10 · water: soluble0.2g/10 mL, clear to almost clear, colorless to slightly brownish-yellow
Aggregatzustand: Crystalline Powder
pka: 4.1 · 4.1(at 25℃)
Farbe: White to slightly yellow
Wasserlöslichkeit: 4.3 g/L · 4.3 g/L (25 ºC)
Merck: 14 · 14,9279
BRN: 1994 · 1994
InChI: InChI=1S/C5H4O2S/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)
InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N
SMILES: C1SC=CC=1C(O)=O
CAS Datenbank: 88 · 88-13-1(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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29349990
RTECS-Nr.: XM8330300
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-37/39-26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung3-Thiophenezoic acid is a polymer monomer that can be used to synthesise thiophene derivative polymers, such as the poly(3-thiophene benzoic acid) (PTPA), the copolymer of 3-bromothiophene (BTP) and 3-thiophenezoic acid (TPA). These compounds are an important class of conductive polymers, typically exhibiting favourable electrochemical activity, environmental stability, and ease of processing.

Verwenden3-Thiophenecarboxylic Acid was used as a lading compound for the development of a clinic useful D-amino acid inhibitor and have the potential to sever as active site proves to elucidate the structure-function relationships of D-amino acids.