Thiophen-2,5-dicarbonsure

2,5-Thiophenedicarboxylic acid

HCID 20273CAS 4282-31-9

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(C(=O)O)s1
InChIKey: YCGAZNXXGKTASZ-UHFFFAOYSA-N
Summenformel: C6H4O4S
Durchschnittliche Molmasse: 172,16 g/mol
Monoisotopische Masse: 171,98302961

Namen und Bezeichner

Bevorzugter Name: 2,5-Thiophenedicarboxylic acid
IUPAC: thiophene-2,5-dicarboxylic acid
Lokaler Name: Thiophen-2,5-dicarbonsure
Englischer Name: 2,5-Thiophenedicarboxylic acid
Summenformel: C6H4O4S
Molmasse: 172.16

Namen und Synonyme

2,5-Thiophenedicarboxylic acidTHIOPHENE-2,5-DICARBOXYLIC ACID2,5-Dicarboxythiophene2,5-Thiophene dicarboxylic acidUNII-5Q8A2G9Y8A5Q8A2G9Y8AEINECS 224-284-2NSC 81789NSC-81789DTXSID7063392RefChem:83027DTXCID1040166

Weitere Namen anzeigen

thiophene-2,5-dicarboxylateRARECHEM AL BE 06232,5-ThiophenedicarboOTAVA-BB BB70139114252,5-THIOPHENEDICARBOXYLICThiophene-2,5-Dicarboxyl Acid

YCGAZNXXGKTASZ-UHFFFAOYSA-N4282-31-9MFCD00016896TH-2COOHMaybridge4_002021SCHEMBL704932.5-Thiophenedicarboxylic acidorb3214673

Datenbank-Bezeichner

CAS: 4282-31-9
PubChem CID: 20273
DTXSID: DTXSID7063392
UNII: 5Q8A2G9Y8A
EC Number: 224-284-2
Nikkaji: J205.683F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,3
Polarare Oberfläche (TPSA): 103 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 171

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300 °C (lit.)
Siedepunkt: 272.46 °C · 272.46°C (rough estimate)
Dichte: 1.473 · 1.473 (estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 2.76 · 2.76±0.10(Predicted)
Farbe: White to Light yellow
Wasserlöslichkeit: Very soluble in water.
BRN: 136781 · 136781
InChI: InChI=1S/C6H4O4S/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKey: YCGAZNXXGKTASZ-UHFFFAOYSA-N
SMILES: C1(C(O)=O)SC(C(O)=O)=CC=1
CAS Datenbank: 4282 · 4282-31-9(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2,5-Thiophenedicarboxylic acid (4282-31-9)

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 46 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
tsca: TSCA listed
hs_code: 29349990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2,5-Thiophenedicarboxylic acid: ACTIVE

Anwendungen · 1 Eintrag

Verwenden2,5-Thiophenedicarboxylic acid may be used as a thiophene based linker in the preparation of magnesium coordination networks. It may also be used as a precursor in the synthesis of 2,5-bis-benzoxazoyl-thiophene (EBF).It may be used in the synthesis of the following:new cobalt(II) thiophenedicarboxylate coordination polymernovel mesogenic thiophene based supramolecular liquid crystalstwo novel coordination polymers with the formula {[Ln2(2,5-tdc)3(dmso)2]H2O}n (Ln = Tb(III) and Dy(III)), (2,5-tdc2 = 2,5-thiophenedicarboxylate and dmso = dimethylsulfoxide)