3-Butenenitrile (HCID 8009)

概要

Allyl cyanide is an aliphatic nitrile that is hydrogen cyanide in which the hydrogen has been replaced by an allyl group.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.

名称と識別子

優先名称: 3-Butenenitrile
IUPAC: but-3-enenitrile
現地名: アリルシアニド
英語名: 3-Butenenitrile
分子式: C4H5N
分子量: 67.09

名称と別名

Allyl cyanide3-BUTENENITRILEbut-3-enenitrile109-75-13-ButenonitrileVinylacetonitrileAllylnitrile3-Cyano-1-propene1-Butene-4-nitrileAllylkyanidbeta-ButenonitrileDTXSID6021905

名称をさらに表示

アリルシアニド3-ブテノニトリルシアン化アリル3-ブテンニトリルアリルニトリルアリル=シアニドシアン化アリル, 97%tl350TL 350AllylcyanidCH2=CHCH2CNALLYLCYANID S

527U1WJJ18NSC-2583CHEBI:183063RefChem:554855DTXCID901905203-701-13-Butenylnitrile3-Cyanopropene

データベース識別子

CAS: 109-75-1
PubChem CID: 8009
DTXSID: DTXSID6021905
ChEBI: CHEBI:183063
UNII: 527U1WJJ18
EC Number: 203-701-1
Nikkaji: J2.438D

物性

構造計算による物性

XLogP: 0.4
極性表面積: 23.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 5
形式電荷: 0
複雑度: 65

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Nitriles

SpringerMaterials PropertiesCoriolis coupling

LogP0.40

Melting Point-87 °C

Vapor Pressure18.5 [mmHg]

Physical Description · 2 件

Liquid with an odor like onions; [Merck Index]

Liquid

物理化学的性質

融点: -87 °C · -87°C
沸点: 116 · 116-121 °C(lit.)
比重(密度): 0.834 g/mL · 0.834 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.406
闪点: 75 °F · 75 °F
貯蔵温度: 2 °C · Store at +2°C to +8°C.
溶解性: soluble in Chloroform, Ethyl Acetate
外見: 液体
比重: 0.834 · 0.834
色: 無色～淡褐色
臭い (Odor): 玉ねぎの匂い
水溶解度: 水には混和しません。
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 データベース: 109 · 109-75-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Butenenitrile(109-75-1)
EPAの化学物質情報: 3 · 3-Butenenitrile (109-75-1)

化学的性質

化学的特性clear colourless to yellow liquid. It has the smell of green onion and is extremely poisonous. Soluble in alcohol and ether, very slightly soluble in water.

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 3 件

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%)

毒性情報

Adverse EffectsOther Poison - Chemical Asphyxiant

Toxicity DataLCLo (rat) = 500 ppm/4hr

安全データ

F: 10
wgk: 3
tsca: TSCA listed
rtecs: EM8050000
ridadr: UN 1992 3/PG 3
毒性: LD50 orally in rats: 0.115 g/kg (Smyth)
hs_code: 2926 90 70
risk_code: 10-21-23/25-36/38
消防法: 危-4-2-III
hazard_code: T
safety_code: 26-36/37/39-45
hazard_class: 3
packing_group: III
毒劇物取締法: 劇物
自然発火温度: 851 °F
Hazard Classifications: Acute Tox. 3 InhalationAcute Tox. 3 OralAcute Tox. 4 DermalEye Irrit. 2Flam. Liq. 3Skin Irrit. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

General Manufacturing Information3-Butenenitrile: ACTIVE

応用分野

使用Allyl cyanide is used as an anti-microbial. It is also used as pharmaceutical intermediates.

調製方法

製造方法3-Butenenitrile is synthesized by the reaction of allyl bromide and cuprous cyanide.

上流・下流製品情報

上流原料

シアン化銅(I)アリルブロミド 2-ブテン-1-アールオキシム 3-ブテナール

下流製品

ジアリルアミン 9-Decenoic acid, methyl ester 酢酸 1-シアノ-2-プロペニル 3-ヘキセンジニトリル 2-シアノアセトアルデヒド 4-(メチルチオ)ブタンニトリルクロトノニトリル (cis-, trans-混合物)エテン 4-Pentenenitrile, 2-ethenyl-4-(tert-butoxy)butanenitrile

サプライヤー50 社

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補足説明 · 1 件

定義ChEBI: 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.

アリルシアニド

基本情報

概要