1-(4-Chlorphenyl)cyclobutancarbonitril

1-(4-Chlorophenyl)cyclobutanecarbonitrile

HCID 98621CAS 28049-61-8

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Grundinformationen

Standard-SMILES: N#CC1(c2ccc(Cl)cc2)CCC1
InChIKey: XQONXPWVIZZJIL-UHFFFAOYSA-N
Summenformel: C11H10ClN
Durchschnittliche Molmasse: 191,65 g/mol
Monoisotopische Masse: 191,050177

Namen und Bezeichner

Bevorzugter Name: 1-(4-Chlorophenyl)cyclobutanecarbonitrile
IUPAC: 1-(4-chlorophenyl)cyclobutane-1-carbonitrile
Lokaler Name: 1-(4-Chlorphenyl)cyclobutancarbonitril
Englischer Name: 1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile
Summenformel: C11H10ClN
Molmasse: 191.66

Namen und Synonyme

1-(4-Chlorophenyl)cyclobutanecarbonitrile28049-61-8EINECS 248-799-7NSC 154613DTXSID30182328RefChem:74464DTXCID40104819248-799-71-(4-Chlorophenyl)-1-cyclobutanecarbonitrile1-(4-chlorophenyl)cyclobutane-1-carbonitrile1-(4-Chlorophenyl)cyclobutane CarbonitrileMFCD00065239

Weitere Namen anzeigen

SIBU-1Sibutramine Impurity 34Sibutramine Impurity 131-(4-Chlorophenyl)cyclobutanecarbon1-CYANO-1-(4-CHLOROPHENYL)CYCLOBUTANE1-(4-chlorophenyl)cyclobutancarbonitrile

Cyclobutanecarbonitrile, 1-(4-chlorophenyl)-NSC-1546131-(4-Chlorophenyl)cyclobutanecarbonitrile; Sibutramine Hydrochloride Monohydrate Impurity F; Sibutramine Impurity FNSC154613CCBCSibutramine Impurity F1-(p-Chlorophenyl)cyclobutanecarbonitrile1-(4-Chlorophenyl)-cyclobutanecarbonitrile

Datenbank-Bezeichner

CAS: 28049-61-8
PubChem CID: 98621
DTXSID: DTXSID30182328
UNII: 35U5QL7HSY
EC Number: 248-799-7
Nikkaji: J250.638F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,1
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 228

Physikochemische Eigenschaften

Siedepunkt: 295 °C · 295 °C (lit.)
Dichte: 1.137 g/mL · 1.137 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.548(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand: Oil
Farbe: Clear Colourless to Pale Yellow
InChI: InChI=1S/C11H10ClN/c12-10-4-2-9(3-5-10)11(8-13)6-1-7-11/h2-5H,1,6-7H2
InChIKey: XQONXPWVIZZJIL-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(Cl)C=C2)(C#N)CCC1
CAS Datenbank: 28049 · 28049-61-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.1% (1 of 47) of reports.

Warning

H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.9%)

Sicherheitsdaten

wgk: 3
ridadr: UN3276
hs_code: 29269095
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 36-36/37/39-26
hazard_class: 6.1
packing_group: III
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Chemie und Industrie

Anwendungen

Verwenden1-(4-Chlorophenyl)-1-cyclobutanecarbonitrile (1-(4-chlorophenyl)-1-cyanocyclobutane) can be used in the synthesis of pharmacologically active metabolites of the anti-obesity drug-sibutramine.