3-Acetylbenzothiophene

HCID 14316CAS 1128-05-8

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Grundinformationen

Standard-SMILES: CC(=O)c1csc2ccccc12
InChIKey: ZTTZKDDWXHQKSY-UHFFFAOYSA-N
Summenformel: C10H8OS
Durchschnittliche Molmasse: 176,24 g/mol
Monoisotopische Masse: 176,02958605

Namen und Bezeichner

Bevorzugter Name: 3-Acetylbenzothiophene
IUPAC: 1-(1-benzothiophen-3-yl)ethanone
Englischer Name: 3-Acetyl benz[b]thiophene
Summenformel: C10H8OS
Molmasse: 176.23

Namen und Synonyme

3-Acetylbenzothiophene1-(1-Benzothiophen-3-Yl)Ethan-1-OneDTXSID2074457RefChem:496597DTXCID3033303846-931-33-Acetylthianaphthene1128-05-826168-40-13-Acetylbenzo[b]thiophene1-(benzo[b]thiophen-3-yl)ethanone3-Acetylthionaphthene

Weitere Namen anzeigen

3-ACETYLTHIANAPHTHENE, 983-Acetyl-1-benzothiophene3-Acetylbenzo[b]thiophene-98%Ethanone, 1-benzo[b]thien-3-yl-1-BENZO[B]THIOPHEN-3-YL-ETHANONE1-(Benzo[b]thiophene-3-yl)ethanone

3-Acetyl benz[b]thiopheneKETONE, METHYL 3-THIANAPHTHENYL3-Acetylbenzo(b)thiophene1-(Benzo[b]thiophen-3-yl)ethan-1-oneMFCD000516383-(2-Oxiranyl)benzo[b]thiophene1-(1-benzothiophen-3-yl)ethanoneEthanone, 1-benzo(b)thien-3-yl-

Datenbank-Bezeichner

CAS: 1128-05-8
PubChem CID: 14316
DTXSID: DTXSID2074457
ChEMBL: CHEMBL564835
UNII: YQ9UT5BNM9
EC Number: 846-931-3
Nikkaji: J41.572C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 45,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 190

Physikochemische Eigenschaften

Schmelzpunkt: 61 · 61-65°C
Siedepunkt: 165 · 165-170°C (13 mmHg)
Dichte: 1.1917 · 1.1917 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
Flammpunkt: 165 · 165-170°C/10mm
BRN: 122587 · 122587
LogP: 2.78 · 2.780
EPA chemische Informationen: 3 · 3-Acetylbenzothiophene (1128-05-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

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, 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 2 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.

Gefahrenhinweise

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

Sicherheitsdaten

hs_code: 2934999090
RTECS-Nr.: OB6125000
Toxizität: mouse,LDLo,parenteral,400mg/kg (400mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 690, 1955.
safety_code: 24/25