Cyclohexylisocyanid

Cyclohexyl isocyanide

HCID 79129CAS 931-53-3

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Grundinformationen

Standard-SMILES: [C-]#[N+]C1CCCCC1
InChIKey: XYZMOVWWVXBHDP-UHFFFAOYSA-N
Summenformel: C7H11N
Durchschnittliche Molmasse: 109,17 g/mol
Monoisotopische Masse: 109,08914935

Überblick

Cyclohexyl isocyanide is an isocyanide having a cyclohexyl group attached to nitrogen. It is a conjugate base of a cyclohexyl isocyanide(1+).

Namen und Bezeichner

Bevorzugter Name: Cyclohexyl isocyanide
IUPAC: isocyanocyclohexane
Lokaler Name: Cyclohexylisocyanid
Englischer Name: Cyclohexyl isocyanide
Summenformel: C7H11N
Molmasse: 109.17

Namen und Synonyme

Cyclohexyl isocyanide931-53-3IsocyanocyclohexaneCyclohexane, isocyano-CyclohexaneisonitrileN-CyclohexylisocyanideNSC-60128N7L87QP9YGCHEBI:17966DTXSID90239266RefChem:580810DTXCID10161757

Weitere Namen anzeigen

HANSA ISN-0519BIO-FARMA BF001328Cyclohexyl #niso-cyanideCyclohexyl isocyanide,99%Cyclohexyl isocyanide 98%

213-238-7CyclohexylisocyanideCyclohexyl isonitrileMFCD00003839CYIcyclohexylisonitrileIsocyano-cyclohexaneEINECS 213-238-7

Datenbank-Bezeichner

CAS: 931-53-3
PubChem CID: 79129
DTXSID: DTXSID90239266
ChEBI: CHEBI:17966
UNII: N7L87QP9YG
EC Number: 213-238-7
Nikkaji: J1.169.788G、J298.513F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,7
Polarare Oberfläche (TPSA): 4,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 8
Formalladung: 0
Komplexität: 103

Physikochemische Eigenschaften

Schmelzpunkt: 6.45 °C · 6.45°C
Siedepunkt: 173 · 173-176 °C
Dichte: 0.878 g/mL · 0.878 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.45(lit.)
Flammpunkt: 170 °F · 170 °F
storage temp.: 2 °C · Store at +2°C to +8°C.
Aggregatzustand: Liquid
Farbe: Clear colorless to slightly brown
BRN: 3662332 · 3662332
Stabilität: Stable. Incompatible with strong acids, strong bases, strong reducing agents, strong oxidizing agents. Flammable.
InChI: InChI=1S/C7H11N/c1-8-7-5-3-2-4-6-7/h7H,2-6H2
InChIKey: XYZMOVWWVXBHDP-UHFFFAOYSA-N
SMILES: C1([N+]#[C-])CCCCC1
CAS Datenbank: 931 · 931-53-3(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationCyclohexyl isocyanide: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Sicherheitsdaten

F: 10-13-21
wgk: 3
ridadr: UN 2810 6.1/PG 2
hs_code: 29299090
risk_code: 20/21/22-23/24/25
hazard_code: Xn,T
safety_code: 36/37-45-24/25
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 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral

Chemie und Industrie

Anwendungen

VerwendenCyclohexyl Isocyanide can be used as novel arginase inhibitors to treat diseases.

Darstellung · 1 Eintrag

synthetischeCAUTION: Use a well-ventilated hood and take all precautions before using phosgene.To a flask equipped as in Preparation 3-1 is added 1.27 kg (10.0 moles) of N-cyclohexylformamide, 3.20 liters of triethylamine, and 4.50 liters of methylene chloride. The solution is stirred while phosgene is rapidly added (300-400 gm/hr) to cause vigorous refluxing. Refluxing ceases after 1.04 kg (10.2 moles) of phosgene have been added and the addition is stopped. The reaction mixture is cooled to 22-25°C, 400 gm (23.5 moles) of ammonia gas added over a period of 1-2 hr, the mixture filtered then concentrated under reduced pressure, and the residue distilled to afford 955 gm (88%), b.p. 67-72°C (14 mm Hg).