CAS 1003-73-2 3-Picoline-N-oxide (HCID 13858)

概要

3-picoline-N-oxide has been reported in Nicotiana tabacum with data available.

名称と識別子

優先名称: 3-Picoline-N-oxide
IUPAC: 3-methyl-1-oxidopyridin-1-ium
現地名: 3-ピコリン N-オキシド
英語名: 3-Picoline-N-oxide
分子式: C6H7NO
分子量: 109.13

名称と別名

3-Methylpyridine 1-oxide1003-73-23-Picoline-N-oxide3-Picoline N-oxide3-Methylpyridine N-oxide3-Methylpyridine-N-oxidePyridine, 3-methyl-, 1-oxide3-Picoline 1-oxidebeta-Picoline N-oxide3-Picoline, 1-oxidebeta-Picoline 1-oxide3-Methylpyridine-1-oxide

名称をさらに表示

3-ピコリン N-オキシドβ-ピコリンN-オキシド3-ピコリンN-オキシドβ-ピコリン1-オキシド3-メチルピリジン1-オキシドΒ-ピコリン-N-オキシド3-メチルピリジン N-オキシドΒ‐ピコリン‐N‐オキシド3-メチルピリジンN-オキシド3-ピコリン-N-オキシド3-ピコリン1-オキシド3-メチルピリジン 1-オキシド3-ピコリンN-オキシド, 98%3-picoline-oxideβ-Picoline OxideB-Picoline-N-oxideβ-Picoline 1-oxideBETA-PICOLINE-N-OXIDE3-Methylpyrine-N-Oxide

3-methyl-1-oxidopyridin-1-ium.beta.-Picoline N-oxideYA9Q5YUG2MEINECS 213-714-4NSC 18254AI3-60113NSC-18254DTXSID3037258

データベース識別子

CAS: 1003-73-2
PubChem CID: 13858
DTXSID: DTXSID3037258
UNII: YA9Q5YUG2M
EC Number: 213-714-4
Nikkaji: J110.372E

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: 74.9

物理化学的性質

融点: 37 · 37-39 °C(lit.)
沸点: 150 °C15 · 150 °C15 mm Hg(lit.)
比重(密度): 1.13 · 1.13
屈折率: 1.5444 · 1.5444 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: 2000 g/l · >2000g/l
酸解離定数(Pka): 1 · pK1:10.921(+1) (25°C)
外見: 結晶性低融点質量
色: 淡い黄色から茶色
水溶解度: 溶ける
BRN: 106327 · 106327
InChI: 1S/C6H7NO/c1-6-3-2-4-7(8)5-6/h2-5H,1H3
InChIKey: DMGGLIWGZFZLIY-UHFFFAOYSA-N
SMILES: Cc1ccc[n+]([O-])c1
CAS データベース: 1003 · 1003-73-2(CAS DataBase Reference)
NISTの化学物質情報: 3 · Pyridine, 3-methyl-, 1-oxide(1003-73-2)
EPAの化学物質情報: 3 · Pyridine, 3-methyl-, 1-oxide (1003-73-2)

化学的性質

化学的特性PALE YELLOW TO BROWN CRYSTALLINE LOW MELTING MASS

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 46 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

Regulatory InformationPyridine, 3-methyl-, 1-oxide: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

F: 3-10
wgk: 1
tsca: TSCA listed
rtecs: UT5799000
毒性: mouse,LD50,intraperitoneal,1689mg/kg (1689mg/kg),Toxicon. Vol. 23, Pg. 815, 1985.
hs_code: 29333990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39-24/25-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationPyridine, 3-methyl-, 1-oxide: ACTIVE

応用分野

用途有機合成原料。

使用An intermediate in the preparation of nicotine derivatives.

調製方法 · 1 件

純化方法Purify the N-oxide by careful fractionation in vacuo. The distillate remains supercooled for several days before solidifying. It is a slightly hygroscopic solid which could melt in the hand. The picrate has m 149-151o (from EtOH). [Taylor & Corvetti Org Synth Coll Vol IV 654 1963, IR: Katritzky et al. J Chem Soc 3680 1959, Jaffé & Doak J Am Chem Soc 77 4441, 4481 1955, Boekelheide & Linn J Am Chem Soc 76 1286 1954]. [Beilstein 20 III/IV 2719, 20/5 V 517.]