4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiophen

4,5,6,7-Tetrahydro-4-oxothionaphthene

HCID 83418CAS 13414-95-4

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Grundinformationen

Standard-SMILES: O=C1CCCc2sccc21
InChIKey: GJEKNELSXNSYAQ-UHFFFAOYSA-N
Summenformel: C8H8OS
Durchschnittliche Molmasse: 152,22 g/mol
Monoisotopische Masse: 152,02958588

Namen und Bezeichner

Bevorzugter Name: 4,5,6,7-Tetrahydro-4-oxothionaphthene
IUPAC: 6,7-dihydro-5H-1-benzothiophen-4-one
Lokaler Name: 4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiophen
Englischer Name: 4-Keto-4,5,6,7-tetrahydrothianaphthene
Summenformel: C8H8OS
Molmasse: 152.21

Namen und Synonyme

13414-95-46,7-Dihydrobenzo[b]thiophen-4(5H)-oneBenzo[b]thiophen-4(5H)-one, 6,7-dihydro-4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiopheneTA3LE3X96K4,5,6,7-Tetrahydro-4-oxothionaphthene6,7-Dihydrobenzo(b)thiophen-4(5H)-oneBenzo(b)thiophen-4(5H)-one, 6,7-dihydro-NSC-990024-Oxo-4,5,6,7-tetrahydrobenzo(b)thiopheneDTXSID4065440RefChem:198489

Weitere Namen anzeigen

AKOS 922152H-thiochroMeneAKOS BBS-00000945RARECHEM AK MA K0036,7-Dihydrobenzothiophen-4-one6,7-DIHYDRO-4-BENZO(B)THIOPHENETETRAHYDROBENZO(B)THIOPHEN-4-ONE4-Oxotetrahydrobenzo(b)thiophene

DTXCID50341916,7-Dihydro-4-benzo[b]thiophenone6,7-dihydro-5H-benzo[b]thiophen-4-one4-Keto-4,5,6,7-tetrahydrothianaphthene6,7-dihydro-5H-1-benzothiophen-4-oneMFCD000058616,7-Dihydro-1-benzothiophen-4(5H)-one6,7-Dihydrobenzo[b]thiophen-4-one

Datenbank-Bezeichner

CAS: 13414-95-4
PubChem CID: 83418
DTXSID: DTXSID4065440
UNII: TA3LE3X96K
EC Number: 236-510-7
Nikkaji: J317.869B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 45,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 10
Formalladung: 0
Komplexität: 155

Physikochemische Eigenschaften

Schmelzpunkt: 38 · 38-40 °C(lit.)
Siedepunkt: 120 °C · 120 °C (10 mmHg)
Dichte: 1.245 · 1.245±0.06 g/cm3(Predicted)
Brechungsindex: 1.5895 · 1.5895-1.5915
Flammpunkt: 230 °F · >230 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Soluble in chloroform.
Aggregatzustand: 40 °C · 40°C Liquid
Farbe: White to yellow
BRN: 112276 · 112276
InChI: InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
InChIKey: GJEKNELSXNSYAQ-UHFFFAOYSA-N
SMILES: S1C2=C(C(=O)CCC2)C=C1
EPA chemische Informationen: -4 · Benzo[b]thiophen-4(5H)-one, 6,7-dihydro- (13414-95-4)

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29349990
risk_code: 22
hazard_code: Xn
safety_code: 22-24/25-36/37/39-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzo[b]thiophen-4(5H)-one, 6,7-dihydro-: INACTIVE

Anwendungen

VerwendenIt is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs and is also used in medicine.