Grundinformationen
- Standard-SMILES
C=CCC#N- InChIKey
SJNALLRHIVGIBI-UHFFFAOYSA-N- Summenformel
- C4H5N
- Durchschnittliche Molmasse
- 67,09 g/mol
- Monoisotopische Masse
- 67,04219916
Überblick
Allyl cyanide is an aliphatic nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an allyl group. It has a role as an antifeedant, a neurotoxin and a plant metabolite. It is an olefinic compound and an aliphatic nitrile.
Namen und Bezeichner
- Bevorzugter Name
- 3-Butenenitrile
- IUPAC
- but-3-enenitrile
- Lokaler Name
- 3-Butennitril
- Englischer Name
- 3-Butenenitrile
- Summenformel
- C4H5N
- Molmasse
- 67.09
Namen und Synonyme
Allyl cyanide3-BUTENENITRILEbut-3-enenitrile109-75-13-ButenonitrileVinylacetonitrileAllylnitrile3-Cyano-1-propene1-Butene-4-nitrileAllylkyanidbeta-ButenonitrileDTXSID6021905
Weitere Namen anzeigen
tl350TL 350AllylcyanidCH2=CHCH2CNALLYLCYANID S
527U1WJJ18NSC-2583CHEBI:183063RefChem:554855DTXCID901905203-701-13-Butenylnitrile3-Cyanopropene
Datenbank-Bezeichner
- CAS
109-75-1- PubChem CID
- 8009
- DTXSID
DTXSID6021905- ChEBI
CHEBI:183063- UNII
- 527U1WJJ18
- EC Number
- 203-701-1
- Nikkaji
- J2.438D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 23,8 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 5
- Formalladung
- 0
- Komplexität
- 65
Experimentelle und physikochemische Eigenschaften
Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesCoriolis coupling
LogP0.40
Melting Point-87 °C
Vapor Pressure18.5 [mmHg]
Physical Description
Liquid with an odor like onions; [Merck Index]
Liquid
Physikochemische Eigenschaften
- Schmelzpunkt
- -87 °C · -87°C
- Siedepunkt
- 116 · 116-121 °C(lit.)
- Dichte
- 0.834 g/mL · 0.834 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.406
- Flammpunkt
- 75 °F · 75 °F
- storage temp.
- 2 °C · Store at +2°C to +8°C.
- Löslichkeit
- soluble in Chloroform, Ethyl Acetate
- Aggregatzustand
- Liquid
- Wichte
- 0.834 · 0.834
- Farbe
- Colorless to pale brown
- Geruch (Odor)
- onion odor
- Wasserlöslichkeit
- Not miscible in water.
- Merck
- 14 · 14,290
- BRN
- 605352 · 605352
- Henry's Law Constant
- 2 · 2.0×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
- InChI
- 1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
- InChIKey
- SJNALLRHIVGIBI-UHFFFAOYSA-N
- SMILES
- C=CCC#N
- CAS Datenbank
- 109 · 109-75-1(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · 3-Butenenitrile(109-75-1)
- EPA chemische Informationen
- 3 · 3-Butenenitrile (109-75-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H226 (49.5%): Flammable liquid and vapor [Warning Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 109 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 3-Butenenitrile
Status: Active Update: 22-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25392
Allyl cyanide: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; Can be absorbed through skin; Effects in high-dose animal studies include convulsions; [MSDSonline]
Hazard Classes and CategoriesFlam. Liq. 3 (49.5%)
Toxikologische Informationen
Adverse EffectsOther Poison - Chemical Asphyxiant
Toxicity DataLCLo (rat) = 500 ppm/4hr
Sicherheitsdaten
- F
- 10
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1992 3/PG 3
- hs_code
- 2926 90 70
- RTECS-Nr.
- EM8050000
- risk_code
- 10-21-23/25-36/38
- Toxizität
- LD50 orally in rats: 0.115 g/kg (Smyth)
- hazard_code
- T
- safety_code
- 26-36/37/39-45
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 3 InhalationAcute Tox. 3 OralAcute Tox. 4 DermalEye Irrit. 2Flam. Liq. 3Skin Irrit. 2
- Selbstentzündungstemperatur
- 851 °F
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
General Manufacturing Information3-Butenenitrile: ACTIVE
Anwendungen
VerwendenAllyl cyanide is used as an anti-microbial. It is also used as pharmaceutical intermediates.
Darstellung
synthetische3-Butenenitrile is synthesized by the reaction of allyl bromide and cuprous cyanide.
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Ergänzende Hinweise
DefinitionChEBI: 3-Butenenitrile is an aliphatic nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an allyl group. It has a role as a neurotoxin, a plant metabolite and an antifeedant. It is an aliphatic nitrile and an olefinic compound.
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