3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

2-AMino-3-benzoyl-4,5-tetraMethylenethiophene · 3-benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-aMine · (2-Amino-4,5,6,7-tetrahydrobenzo[b]thien-3-yl)phenylmethanone · (2-amino-4,5,6,7-tetrahydrobenzothiophen-3-yl)-phenylmethanone · (2-amino-4,5,6,7-tetrahydrobenzothiophen-3-yl)-phenyl-methanone · Methanone, (2-amino-4,5,6,7-tetrahydrobenzo[b]thien-3-yl)phenyl- · (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenylmethanone · (2-amino-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-phenyl-methanone

https://huagongshe.com/de/chemical/686161

Molekülstruktur von 3-Benzoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-amine

Identifikatoren & physikalische Daten

CAS No.	4651-72-3
Summenformel	C15H15NOS
Durchschnittliche Molmasse	257,4 g/mol
Monoisotopische Masse	257,0874351 g/mol
SMILES	Nc1sc2c(c1C(=O)c1ccccc1)CCCC2
InChIKey	QJCQJXOEXKINTC-UHFFFAOYSA-N
PubChem CID	686161
ChEMBL	CHEMBL291746
EC No.	856-355-4
DTXSID	DTXSID80350691

Chemische & physikalische Eigenschaften

XLogP	4,4
Polarare Oberfläche (TPSA)	71,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	2
Schwere Atome	18
Formalladung	0
Komplexität	314
Schmelzpunkt	155-156 °C
Siedepunkt	500.3±50.0 °C(Predicted)
Dichte	1.248±0.06 g/cm3(Predicted)
pKa (Säurekonstante)	-0.59±0.20(Predicted)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (100%)
Alarmwort	Warnung
Gefahrenhinweise	Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302