4-(Thiophen-3-yl)phenol

HCID 4130342CAS 29886-67-7

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Grundinformationen

Standard-SMILES: Oc1ccc(-c2ccsc2)cc1
InChIKey: OSVHLBAYRTYKBI-UHFFFAOYSA-N
Summenformel: C10H8OS
Durchschnittliche Molmasse: 176,24 g/mol
Monoisotopische Masse: 176,02958605

Namen und Bezeichner

Bevorzugter Name: 4-(Thiophen-3-yl)phenol
IUPAC: 4-thiophen-3-ylphenol
Englischer Name: 4-(Thiophen-3-yl)phenol
Summenformel: C10H8OS
Molmasse: 176.23

Namen und Synonyme

4-(Thiophen-3-yl)phenol29886-67-7DTXSID80399661RefChem:289483DTXCID60350518624-425-14-thiophen-3-ylphenolMFCD067981334-(3-thienyl)phenol4-(Thiophen-3-yl)phenol 974-Thiophen-3-yl-phenolSCHEMBL649500

Weitere Namen anzeigen

Phenol, 4-(3-thienyl)-4-(THIOPHEN-3-YL)PHENOL 974-(Thiophen-3-yl)phenol 97%

SCHEMBL10933243SCHEMBL29213114OSVHLBAYRTYKBI-UHFFFAOYSA-N4-(Thiophen-3-yl)phenol, 97%AKOS004114138BS-27743CS-0204282H55697

Datenbank-Bezeichner

CAS: 29886-67-7
PubChem CID: 4130342
DTXSID: DTXSID80399661
EC Number: 624-425-1
Nikkaji: J2.974.819E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 48,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 141

Physikochemische Eigenschaften

Schmelzpunkt: 194 · 194-198 °C (lit.)
Siedepunkt: 276.8 · 276.8±15.0 °C(Predicted)
Dichte: 1.235 · 1.235±0.06 g/cm3(Predicted)
pka: 9.59 · 9.59±0.13(Predicted)
Aggregatzustand: solid
InChI: 1S/C10H8OS/c11-10-3-1-8(2-4-10)9-5-6-12-7-9/h1-7,11H
InChIKey: OSVHLBAYRTYKBI-UHFFFAOYSA-N
SMILES: Oc1ccc(cc1)-c2ccsc2

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 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.