CAS 1003-67-4 4-Picoline N-oxide (HCID 13857)

名称と識別子

優先名称: 4-Picoline N-oxide
IUPAC: 4-methyl-1-oxidopyridin-1-ium
現地名: 4-ピコリンN-オキシド
英語名: 4-Picoline-N-oxide
分子式: C6H7NO
分子量: 109.13

名称と別名

4-Picoline N-oxide4-Methylpyridine N-oxide4-Methylpyridine 1-oxidePyridine, 4-methyl-, 1-oxide4-Picoline 1-oxideUNII-QIY3009LEHNSC 5086EINECS 213-712-3QIY3009LEHAI3-60067NSC-50864-PICOLINE OXIDE

名称をさらに表示

4-ピコリンN-オキシド1-オキシラト-4-メチルピリジニウムγ-ピコリン1-オキシド4-メチルピリジン1-オキシドγ-ピコリンN-オキシド4-メチルピリジン N-オキシド4-ピコリン N-オキシド4-ピコリン-N-オキシド4-メチルピリジンN-オキシド4-メチルピリジン 1-オキシド4-メチルピリジン-1-イウム-1-オラート4-picoline-oxidePICOLINE-4-N-OXIDE4-PICOLINE-N-OXIDE4-Picoline, 1-oxidegama-Picoline-N-oxide4-Picoline-N-Oxide 4-gamma-Picoline 1-oxideGAMMA-PICOLINE N-OXIDE

4-METHYLPYRIDINE OXIDE.GAMMA.-PICOLINE OXIDEDTXSID80613934PicolineNoxide4Picoline 1oxide4Picoline, 1oxidegammaPicoline NoxidegammaPicoline 1oxide

データベース識別子

CAS: 1003-67-4
PubChem CID: 13857
DTXSID: DTXSID8061393
UNII: QIY3009LEH
EC Number: 213-712-3
Nikkaji: J31.406D

物性

構造計算による物性

XLogP: 0.2
極性表面積: 25.5 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: 0
重原子数: 8
形式電荷: 0
複雑度: 66.9

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Amine Oxides

Vapor Pressure0.05 [mmHg]

Physical DescriptionLight brown hygroscopic crystalline powder; [Alfa Aesar MSDS]

物理化学的性質

融点: 182 · 182-185 °C(lit.)
沸点: 152 °C · 152°C 11mm
比重(密度): 1.1143 · 1.1143 (rough estimate)
屈折率: 1.518 · 1.5180 (estimate)
闪点: 149 °C · 149 °C
貯蔵温度: 2 °C · Store at +2°C to +8°C.
溶解性: 1000 g/リットル · 1000g/リットル
酸解離定数(Pka): 1.38 · 1.38±0.10(Predicted)
外見: powder to crystal
色: White to Light yellow to Light orange
PH: 7 · >7 (H2O, 25℃)Aqueous solution
水溶解度: 溶ける
BRN: 106329 · 106329
InChI: 1S/C6H7NO/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKey: IWYYIZOHWPCALJ-UHFFFAOYSA-N
SMILES: Cc1cc[n+]([O-])cc1
CAS データベース: 1003 · 1003-67-4(CAS DataBase Reference)
NISTの化学物質情報: 4 · Pyridine, 4-methyl-, 1-oxide(1003-67-4)
EPAの化学物質情報: 4 · Pyridine, 4-methyl-, 1-oxide (1003-67-4)

化学的性質

化学的特性ALMOST WHITE TO BROWN FINE CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryIntraperitoneal LD50 (mouse) = 1,242 mg/kg; [RTECS] A skin and strong eye irritant; [Alfa Aesar MSDS] See 4-Picoline.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

F: 3
wgk: 1
tsca: TSCA listed
rtecs: UT5800000
hs_code: 29333999
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-24/25
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationPyridine, 4-methyl-, 1-oxide: INACTIVE

応用分野 · 1 件

使用4-Picoline-N-oxide serves as a precursor for the synthesis of pyridine-4-ylmethyl acetate using acetic anhydride[1]. It functions as an external oxidant in ruthenium-catalyzed oxidative amidation of alkynes to primary and secondary amides[2][3]. The compound is employed as a ligand material in aqueous solutions with terbium or dysprosium chlorides[4].

調製方法

純化方法Recrystallise the N-oxide from EtOH/EtOAc, Me2CO/Et2O or *C6H6. [Bullitt & Maynard J Am Chem Soc 76 1370 1954, Boekelheide & Linn J Am Chem Soc 76 1286 1954]. [Beilstein 20 III/IV 2741, 20/5 V 558.]