Benzo[b]thiophen-3-acetonitril

Benzo[b]thiophene-3-acetonitrile

HCID 76681CAS 3216-48-6

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Grundinformationen

Standard-SMILES: N#CCc1csc2ccccc12
InChIKey: DEELHLMCCWZFFE-UHFFFAOYSA-N
Summenformel: C10H7NS
Durchschnittliche Molmasse: 173,24 g/mol
Monoisotopische Masse: 173,02992022

Namen und Bezeichner

Bevorzugter Name: Benzo[b]thiophene-3-acetonitrile
IUPAC: 2-(1-benzothiophen-3-yl)acetonitrile
Lokaler Name: Benzo[b]thiophen-3-acetonitril
Englischer Name: Benzo[b]thiophene-3-acetonitrile
Summenformel: C10H7NS
Molmasse: 173.23

Namen und Synonyme

3216-48-6Benzo[b]thiophene-3-acetonitrileBenzo(b)thiophene-3-acetonitrileThianaphthene-3-acetonirile1-Benzothien-3-ylacetonitrileEINECS 221-733-4DTXSID40185946Acetonitrile, 2-(3-benzothieny)-NSC 332302RefChem:118207DTXCID80108437221-733-4

Weitere Namen anzeigen

3-cyanomethylthianaphthenethianaphthene-3-acetonitrileBENZO(B)THIEN-3-YL ACETONITRILE3-(Cyanomethyl)-1-benzothiophene2-BENZO[B]THIOPHEN-3-YLACETONITRILE

DEELHLMCCWZFFE-UHFFFAOYSA-N2-(1-benzothiophen-3-yl)acetonitrile2-(Benzo[b]thiophen-3-yl)acetonitrile(Benzo[b]thiophen-3-yl)acetonitrileMFCD00027389Benzo[b]thiophen-3-yl-acetonitrileNSC-332302NSC332302

Datenbank-Bezeichner

CAS: 3216-48-6
PubChem CID: 76681
DTXSID: DTXSID40185946
UNII: JYC4JL4XSU
EC Number: 221-733-4
Nikkaji: J262.320J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 52 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 205

Physikochemische Eigenschaften

Schmelzpunkt: 65 · 65-67°C
Siedepunkt: 138 · 138-140 °C(Press: 2 Torr)
Dichte: 1.244 · 1.244±0.06 g/cm3(Predicted)
storage temp.: Store at room temperature
Wasserlöslichkeit: Insoluble in water.
BRN: 125487 · 125487

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (85.7%)

Sicherheitsdaten

ridadr: 3276
hs_code: 2934999090
risk_code: 22
hazard_note: Harmful
safety_code: 22-36/37
hazard_class: 6.1
packing_group: III

Chemie und Industrie

Anwendungen

VerwendenBenzo[b]thiophene-3-acetonitrile is used to produce 2-(5-Bromo-benzo[b]thiophen-3-yl)-ethylamine; hydrochloride. It is also used as pharmaceutical intermediates.