3-Pyrroline (HCID 66059)

概要

3-pyrroline is a pyrroline.

名称と識別子

優先名称: 3-Pyrroline
IUPAC: 2,5-dihydro-1H-pyrrole
現地名: 3-ピロリン (ピロリジン含む)
英語名: 3-Pyrroline
分子式: C4H7N
分子量: 69.11

名称と別名

3-Pyrroline2,5-Dihydro-1H-pyrrole109-96-62,5-Dihydropyrrole1H-Pyrrole, 2,5-dihydro-N0KYF81SDYNSC-89295DTXSID4059380CHEBI:20198RefChem:95415DTXCID4033134203-723-1

名称をさらに表示

3-ピロリン (ピロリジン含む)2,5-ジヒドロ-1H-ピロール3-ピロリンDIHYDROPYRROLE3-Pyrroline95%3-Pyrroline 95%3-Pyrroline HCl3-Pyrroline,97%

760178-50-5MFCD00005213Delta(3)-pyrroline.DELTA.3-Pyrroline3-pyrroline (contains pyrrolidine)delta3-Pyrroline2,5-dihydropyrrol2,5-dihydro-1h-pyrrol

データベース識別子

CAS: 109-96-6
PubChem CID: 66059
DTXSID: DTXSID4059380
ChEBI: CHEBI:20198
UNII: N0KYF81SDY
EC Number: 203-723-1
Nikkaji: J135.624K

物性

構造計算による物性

XLogP: 0
極性表面積: 12 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 5
形式電荷: 0
複雑度: 41.6

実験および物理化学的性質

SpringerMaterials PropertiesSchoenflies notation

物理化学的性質

沸点: 90 · 90-91 °C/748 mmHg (lit.)
比重(密度): 0.91 g/mL · 0.91 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.46(lit.)
闪点: 1 °F · −1 °F
貯蔵温度: -20 °C · -20°C
溶解性: soluble in Alcohol,Chloroform,Ether.
外見: clear liquid
酸解離定数(Pka): 1 · pK1:-0.27(+1) (25°C)
色: Colorless to Light yellow to Light orange
比重: 0.902 · 0.902
水溶解度: 混和性
Merck: 14 · 14,8017
BRN: 103173 · 103173
Henry's Law Constant: 4.9 · 4.9×100 mol/(m3Pa) at 25℃, Amoore and Buttery (1978)
InChI: 1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2
InChIKey: JVQIKJMSUIMUDI-UHFFFAOYSA-N
SMILES: C1NCC=C1
CAS データベース: 109 · 109-96-6(CAS DataBase Reference)
NISTの化学物質情報: 1 H-Pyrrole, · 1H-Pyrrole, 2,5-dihydro-(109-96-6)
EPAの化学物質情報: 1 H-Pyrrole, · 1H-Pyrrole, 2,5-dihydro- (109-96-6)

化学的性質

化学的特性clear colorless to light yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H225 (97.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 2 (97.9%)

安全データ

F: 3-10-19-23
wgk: 3
tsca: TSCA listed
ridadr: UN 2733 3/PG 2
hs_code: 29339900
risk_code: 12-20/22-35-34-11
消防法: 危-4-1-II
hazard_code: F+,C,F,Xi
safety_code: 16-26-36/37/39-45
hazard_class: 3
packing_group: II
Hazard Classifications: Acute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2Skin Corr. 1A
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing Information1H-Pyrrole, 2,5-dihydro-: INACTIVE

応用分野 · 1 件

一般的な説明Various 3-pyrrolines (2,5-dihydropyrroles) have been synthesized by two-step reaction sequence of alkylation/alkylidene carbene CH-insertion reaction. Synthesis of 3-pyrroline has been reported by employing cis-1,4-dichloro-2-butene as starting reagent.