N-Butylisocyanid

Butyl isocyanide

HCID 76008CAS 2769-64-4

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Grundinformationen

Standard-SMILES: [C-]#[N+]CCCC
InChIKey: FSBLVBBRXSCOKU-UHFFFAOYSA-N
Summenformel: C5H9N
Durchschnittliche Molmasse: 83,13 g/mol
Monoisotopische Masse: 83,07349929

Namen und Bezeichner

Bevorzugter Name: Butyl isocyanide
IUPAC: 1-isocyanobutane
Lokaler Name: N-Butylisocyanid
Englischer Name: N-BUTYLISOCYANIDE
Summenformel: C5H9N
Molmasse: 83.13

Namen und Synonyme

n-Butyl isocyanide2769-64-4Butyl isocyanide1-isocyanobutaneN-BUTYLISOCYANIDE2T7Q0CK9IFDTXSID50182047RefChem:122262DTXCID60104538220-458-7Butane, 1-isocyano-EINECS 220-458-7

Weitere Namen anzeigen

n-C4H9NCHANSA ISN-0088Butylisonitrilebutyl carbylamine1-BUTYLISOCYANIDEBIO-FARMA BF000783Butyl isocyanide 97%

MFCD00000008UNII-2T7Q0CK9IFbu-tylisonitrilebutyl isonitrilen-butylisonitrilen-butyl isonitrileSCHEMBL373260SCHEMBL5635762

Datenbank-Bezeichner

CAS: 2769-64-4
PubChem CID: 76008
DTXSID: DTXSID50182047
UNII: 2T7Q0CK9IF
EC Number: 220-458-7
Nikkaji: J117.151H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 4,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 2
Schwere Atome: 6
Formalladung: 0
Komplexität: 57,6

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds

Physical DescriptionClear colorless liquid with a stench; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Siedepunkt: 117.25 °C · 117.25°C (estimate)
Dichte: 0.795 g/mL · 0.795 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.396(lit.)
Flammpunkt: 69 °F · 69 °F
storage temp.: 2 · 2-8°C
Aggregatzustand: Liquid
Farbe: Clear colorless to yellow
Stabilität: store cold
InChI: 1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3
InChIKey: FSBLVBBRXSCOKU-UHFFFAOYSA-N
SMILES: CCCC[N+]#[C-]
CAS Datenbank: 2769 · 2769-64-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazards SummaryMay cause irritation; Harmful by ingestion, inhalation, and skin absorption; [Sigma-Aldrich MSDS] See Ethyl isocyanide.

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

Toxikologische Informationen

Adverse EffectsOther Poison - Chemical Asphyxiant

Sicherheitsdaten

wgk: 3
ridadr: UN 1993 3/PG 2
hs_code: 29299000
risk_code: 11-20/21/22-37
hazard_code: F,Xn
safety_code: 7-16-23-36/37/39
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Acute Tox. 4 OralFlam. Liq. 2

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenButyl isocyanide was used to study the crystal structure of carbon monoxide dehydrogenases-II isolated from Carboxydothermus hydrogenoformans. It was used to probe the mechanism of NO activation of the hemoprotein soluble guanylate cyclase. .