4-Phenylthiophene-2-carboxylic acid

HCID 1223184

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Grundinformationen

CAS: 21676-88-0
Standard-SMILES: O=C(O)c1cc(-c2ccccc2)cs1
InChIKey: DOAFBJFYWLESRS-UHFFFAOYSA-N
Summenformel: C11H8O2S
Durchschnittliche Molmasse: 204,25 g/mol
Monoisotopische Masse: 204,0245005

Namen und Bezeichner

Bevorzugter Name: 4-Phenylthiophene-2-carboxylic acid
IUPAC: 4-phenylthiophene-2-carboxylic acid
Englischer Name: 4-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
Summenformel: C11H8O2S
Molmasse: 204.24

Namen und Synonyme

4-phenylthiophene-2-carboxylic Acid21676-88-0DTXSID50361138RefChem:295556DTXCID30312188623-836-3MFCD034080074-phenyl-thiophene-2-carboxylic acidSCHEMBL505511FS-14484-Phenylthiophene-2-carboxylic acid, 97%CS-0212925

Weitere Namen anzeigen

2-Carboxy-4-phenylthiophene4-phenyl-2-thiophenecarboxylic acid2-Thiophenecarboxylic acid, 4-phenyl-4-Phenylthiophene-2-carboxylic acid 97%JR-9047, 4-Phenylthiophene-2-carboxylic acid, 97%

4-phenylthAMY32647FT-07651163-AMINO-3-PYRIDIN-2-YL-PROPIONICACIDAMIDESBB093331AKOS000118489SY391421EN300-13080

Datenbank-Bezeichner

CAS: 21676-88-0
PubChem CID: 1223184
DTXSID: DTXSID50361138
EC Number: 623-836-3
Nikkaji: J582.332C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 65,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 211

Physikochemische Eigenschaften

Schmelzpunkt: 168 · 168-170°C
Siedepunkt: 364.2 · 364.2±30.0 °C(Predicted)
Dichte: 1.303 · 1.303±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 3.58 · 3.58±0.10(Predicted)
Aggregatzustand: solid
InChI: 1S/C11H8O2S/c12-11(13)10-6-9(7-14-10)8-4-2-1-3-5-8/h1-7H,(H,12,13)
InChIKey: DOAFBJFYWLESRS-UHFFFAOYSA-N
SMILES: OC(=O)c1cc(cs1)-c2ccccc2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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