5-Ethylthiophene-2-carboxylic acid

HCID 588192CAS 23229-72-3

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Grundinformationen

Standard-SMILES: CCc1ccc(C(=O)O)s1
InChIKey: ZVBNGIDVTPTFCL-UHFFFAOYSA-N
Summenformel: C7H8O2S
Durchschnittliche Molmasse: 156,2 g/mol
Monoisotopische Masse: 156,02450067

Namen und Bezeichner

Bevorzugter Name: 5-Ethylthiophene-2-carboxylic acid
IUPAC: 5-ethylthiophene-2-carboxylic acid
Englischer Name: 5-ETHYL-THIOPHENE-2-CARBOXYLIC ACID
Summenformel: C7H8O2S
Molmasse: 156.2

Namen und Synonyme

5-ethylthiophene-2-carboxylic acid23229-72-3DTXSID40343206RefChem:535582DTXCID60294286673-174-45-Ethyl-thiophene-2-carboxylic acid2-Thiophenecarboxylic acid, 5-ethyl-5-Ethyl-2-thiophenecarboxylic acidMFCD00130089CHEMBL4280745SCHEMBL262044

Weitere Namen anzeigen

AKOS B000094AKOS MSC-0715RARECHEM AL BE 0391CHEMBRDG-BB 4402392ART-CHEM-BB B0000945-ethyl-2-thenoic acidASINEX-REAG BAS 102382925-ethyl-2-thiophenecarboxylate

5-ethylthiophene-2-carboxylicacidBDBM504677142-Thiophenecarboxylicacid, 5-ethyl-SCHEMBL127935ALBB-000936BBL028250SBB019480STK348654

Datenbank-Bezeichner

CAS: 23229-72-3
PubChem CID: 588192
DTXSID: DTXSID40343206
ChEMBL: CHEMBL4280745
EC Number: 673-174-4

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 10
Formalladung: 0
Komplexität: 136

Physikochemische Eigenschaften

Schmelzpunkt: 69 °C · 69 °C
Siedepunkt: 286.1 · 286.1±28.0 °C(Predicted)
Dichte: 1.257 · 1.257±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Aggregatzustand: solid
pka: 3.69 · 3.69±0.10(Predicted)
InChI: 1S/C7H8O2S/c1-2-5-3-4-6(10-5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
InChIKey: ZVBNGIDVTPTFCL-UHFFFAOYSA-N
SMILES: CCc1ccc(s1)C(O)=O
CAS Datenbank: 23229 · 23229-72-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (75%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (75%)；Eye Irrit. 2 (100%)；STOT SE 3 (75%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2934999090
hazard_code: Xi
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Eye Irrit. 2