Thiophene-3,4-dicarboxylic acid

HCID 255853CAS 4282-29-5

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)c1cscc1C(=O)O
InChIKey: ZWWLLYJRPKYTDF-UHFFFAOYSA-N
Summenformel: C6H4O4S
Durchschnittliche Molmasse: 172,16 g/mol
Monoisotopische Masse: 171,98302961

Namen und Bezeichner

Bevorzugter Name: Thiophene-3,4-dicarboxylic acid
IUPAC: thiophene-3,4-dicarboxylic acid
Englischer Name: Thiophene-3,4-dicarboxylic acid
Summenformel: C6H4O4S
Molmasse: 172.16

Namen und Synonyme

Thiophene-3,4-dicarboxylic acid3,4-Thiophenedicarboxylic acidDTXSID30292335RefChem:897900DTXCID20243477808-190-44282-29-5MFCD00067079J7P9TPY3Y5NSC672208Thiophene-3,4dicarboxylic acidNSC-81793

Weitere Namen anzeigen

100G,500G,1KG,10KGEA129DK7284THIOPHENE-3,4-DICARBOXYTHIOPHENE-3,4-DICARBOXYLATEThiophene-3,4-DicarboxylicAciThiophen-3,4-dicarboxylic acid

CS-W002309NSC-672208DS-13381SY0028903,4-DicarboxythiopheneTHIOPHENE-3,4-DICARBOXYLICACIDAS06782FT-0635203

Datenbank-Bezeichner

CAS: 4282-29-5
PubChem CID: 255853
DTXSID: DTXSID30292335
UNII: J7P9TPY3Y5
EC Number: 808-190-4
Nikkaji: J802.996B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
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: 227 · 227-231 °C
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
Löslichkeit: soluble in Methanol
pka: 3.36 · 3.36±0.20(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Yellow to beige-pinkish or light brown
InChI: InChI=1S/C6H4O4S/c7-5(8)3-1-11-2-4(3)6(9)10/h1-2H,(H,7,8)(H,9,10)
InChIKey: ZWWLLYJRPKYTDF-UHFFFAOYSA-N
SMILES: C1SC=C(C(O)=O)C=1C(O)=O

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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.