Cyclohexancarbonitril

Cyanocyclohexane

HCID 69834CAS 766-05-2

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Grundinformationen

Standard-SMILES: N#CC1CCCCC1
InChIKey: VBWIZSYFQSOUFQ-UHFFFAOYSA-N
Summenformel: C7H11N
Durchschnittliche Molmasse: 109,17 g/mol
Monoisotopische Masse: 109,08914935

Namen und Bezeichner

Bevorzugter Name: Cyanocyclohexane
IUPAC: cyclohexanecarbonitrile
Lokaler Name: Cyclohexancarbonitril
Englischer Name: Cyclohexanecarbonitrile
Summenformel: C7H11N
Molmasse: 109.17

Namen und Synonyme

CyanocyclohexaneRefChem:129555Cyclohexanecarbonitrile766-05-2HexahydrobenzonitrileCyclohexyl cyanideHexahydrobenzonitril [German]HexahydrobenzonitrilMFCD00040444Cyclohexanecarboxylic acid nitriteEINECS 212-157-4cyclohexankohlenitrile

Weitere Namen anzeigen

TIMTEC-BB SBB008404CYCLOHEXANECARBONTRILECYCLOHEXANECARBONTTRILE1-CyclohexanecarbonitrileCyclohexanecarbonitrile99%

Cyclohexanecarboxylic acid nitrileCyclohexanecarbonitrile, 98%EC 212-157-4AKOS000121155CS-W019522PB47811SY104176cyclohexane carbonitrile

Datenbank-Bezeichner

CAS: 766-05-2
PubChem CID: 69834
DTXSID: DTXSID30227400
EC Number: 212-157-4
Nikkaji: J154.041F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 103

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesSchoenflies notation

Physikochemische Eigenschaften

Schmelzpunkt: 11 °C · 11 °C (lit.)
Siedepunkt: 75 · 75-76 °C/16 mmHg (lit.)
Dichte: 0.919 g/mL · 0.919 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.4505(lit.)
Flammpunkt: 149 °F · 149 °F
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: liquid
Farbe: Colourless
Henry's Law Constant: 7.3 · 7.3×10-1 mol/(m3Pa) at 25℃, Hilal et al. (2008)
InChI: 1S/C7H11N/c8-6-7-4-2-1-3-5-7/h7H,1-5H2
InChIKey: VBWIZSYFQSOUFQ-UHFFFAOYSA-N
SMILES: N#CC1CCCCC1
CAS Datenbank: 766 · 766-05-2(CAS DataBase Reference)
NIST chemische Informationen: Cyclohexanecarbonitrile(766-05-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301+H311 (12.2%): Toxic if swallowed or in contact with skin [Danger Acute toxicity, oral; acute toxicity, dermal]

P262, P264, P270, P273, P280, P301+P316, P302+P352, P316, P321, P330, P361+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 13-07-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10777

Cyclohexanecarbonitrile: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (98%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3276 6.1/PG 3
hs_code: 2926907090
RTECS-Nr.: GU7280000
risk_code: 24/25-36/37/38-23/24/25
hazard_code: T
safety_code: 36/37-45-36/37/39-26-23
hazard_class: 6.1
packing_group: Ⅲ
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Anwendungen

VerwendenCyclohexanecarbonitrile was used as model substrate in rhodium-catalyzed direct ortho-arylation reactions of phenylazoles using arylboron reagents. It was used as probe in the synthesis of an asymmetric, C-magnesiated nitrile.