2-Methylpyridine 1-oxide (HCID 13602)

名称と識別子

優先名称: 2-Methylpyridine 1-oxide
IUPAC: 2-methyl-1-oxidopyridin-1-ium
現地名: 2-ピコリン N-オキシド
英語名: 2-Picoline-N-oxide
分子式: C6H7NO
分子量: 109.13

名称と別名

2-Picoline-N-oxide931-19-12-Methylpyridine 1-oxide2-Methylpyridine N-oxidePicoline N-oxidealpha-Picoline N-oxide2-methyl-1-oxidopyridin-1-ium2-Picoline, 1-oxidePyridine, 2-methyl-, 1-oxidepicoline 1-oxidealpha-Picoline 1-oxidePicoline, 1-oxide

名称をさらに表示

2-ピコリン N-オキシド2-メチルピリジン1-オキシド1-オキシラト-2-メチルピリジニウムα-ピコリン1-オキシド2-ピコリンN-オキシドα-ピコリンN-オキシド2-メチルピリジン N-オキシド2-メチルピリジン 1-オキシド2-メチルピリジンN-オキシド2-ピコリン-N-オキシド2-メチルピリジン=1-オキシド2-picoline-oxide-Picoline N-oxidea-Picoline N-oxidea-Picoline 1-oxideAlfa picoline oxide2-Picoline-N-oxide,98%

2-Picoline 1-oxide2-Methylpyridine-1-oxide.alpha.-Picoline N-oxide.alpha.-Picoline 1-oxideG41PJ47D1I1-OXYLATO-2-METHYLPYRIDINIUMEINECS 213-230-3NSC 18253

データベース識別子

CAS: 51279-53-9、931-19-1
PubChem CID: 13602
DTXSID: DTXSID1029207
ChEMBL: CHEMBL3186013
ChEBI: CHEBI:35578
UNII: G41PJ47D1I
EC Number: 213-230-3
Nikkaji: J31.405F

物性

構造計算による物性

XLogP: 0.3
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

物理化学的性質

融点: 41 · 41-45 °C(lit.)
沸点: 259 · 259-261 °C
比重(密度): 1.1143 · 1.1143 (rough estimate)
屈折率: 1.5444 · 1.5444 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: RT, stored under nitrogen
酸解離定数(Pka): 1 · pK1:1.029(+1) (25°C)
外見: powder to lump to clear liquid
色: White or Colorless to Light yellow
水溶解度: 溶ける
BRN: 106916 · 106916
InChI: InChI=1S/C6H7NO/c1-6-4-2-3-5-7(6)8/h2-5H,1H3
InChIKey: CFZKDDTWZYUZKS-UHFFFAOYSA-N
SMILES: C1(C)[N+]([O-])=CC=CC=1
CAS データベース: 931 · 931-19-1(CAS DataBase Reference)
NISTの化学物質情報: 2 · Pyridine, 2-methyl-, 1-oxide(931-19-1)
EPAの化学物質情報: 2 · 2-Methylpyridine-1-oxide (931-19-1)

化学的性質

化学的特性light yellow to brown crystalline low melting mass

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (91.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (89.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (10.9%)；Skin Irrit. 2 (91.3%)；Eye Irrit. 2 (100%)；STOT SE 3 (89.1%)

安全データ

F: 3
wgk: 3
tsca: TSCA listed
hs_code: 29333990
risk_code: 36/37/38-20/21/22-10
hazard_code: Xi,Xn,F
safety_code: 26-36-24/25-16
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, 2-methyl-, 1-oxide: ACTIVE

応用分野

使用2-Picoline N-oxide is used in proteomics research. Also used as pharmaceutical intermediates.

調製方法 · 1 件

純化方法Purify the N-oxide by fractional distillation, and it can be recrystallised from *C6H6/hexane but is hygroscopic. [Bullitt & Maynard J Am Chem Soc 76 1370 1954, Ross et al. J Am Chem Soc 78 3625 1956, IR: Wiley & SlaymAker J Am Chem Soc 79 2233 1957.] The picrate has m 125-126.5o (from EtOH) [Boekelheide & Linn J Am Chem Soc 76 1286 1954]. The phthalate has m 115-116o (from EtOH) [den Hertog et al. Recl Trav Chim Pays-Bas 70 591 1951.]. [Beilstein 20 III/IV 2689, 20/5 V 479.]