4-(4-Methoxyphenyl)thiophene-2-carboxylic acid

HCID 2736770CAS 82437-74-9

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Grundinformationen

Standard-SMILES: COc1ccc(-c2csc(C(=O)O)c2)cc1
InChIKey: NWNYSAILYSWCEI-UHFFFAOYSA-N
Summenformel: C12H10O3S
Durchschnittliche Molmasse: 234,27 g/mol
Monoisotopische Masse: 234,03506535

Namen und Bezeichner

Bevorzugter Name: 4-(4-Methoxyphenyl)thiophene-2-carboxylic acid
IUPAC: 4-(4-methoxyphenyl)thiophene-2-carboxylic acid
Englischer Name: 4-(4-Methoxyphenyl)thiophene-2-carboxylic acid
Summenformel: C12H10O3S
Molmasse: 234.27

Namen und Synonyme

4-(4-methoxyphenyl)thiophene-2-carboxylic acid82437-74-9DTXSID40371589RefChem:288131DTXCID50322623804-616-82-Thiophenecarboxylicacid, 4-(4-methoxyphenyl)-MFCD00203285Peakdale1_000535SCHEMBL1308594HMS519I07NWNYSAILYSWCEI-UHFFFAOYSA-N

Weitere Namen anzeigen

4-(4-methoxyphenyl)-2-thiophenecarboxaldehyde4-(4-Methoxyphenyl)thiophene-2-carboxylic acid 95+%JR-9052, 4-(4-Methoxyphenyl)thiophene-2-carboxylic acid, 97%4-(4-Methoxyphenyl)-2-thenoic acid, 4-(5-Carboxythien-3-yl)anisole

SBB098256AKOS015851952FS-1757DB-056611CS-0206138F023729SR-01000384850SR-01000384850-1

Datenbank-Bezeichner

CAS: 82437-74-9
PubChem CID: 2736770
DTXSID: DTXSID40371589
EC Number: 804-616-8
Nikkaji: J582.333A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 74,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 16
Formalladung: 0
Komplexität: 249

Physikochemische Eigenschaften

Schmelzpunkt: 193 · 193-169
Siedepunkt: 398.4 · 398.4±37.0 °C(Predicted)
Dichte: 1.296 · 1.296±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 3.7 · 3.70±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 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.