4-(3-Phenylpropyl)pyridine N-oxide

HCID 688320

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 34122-28-6
標準SMILES: [O-][n+]1ccc(CCCc2ccccc2)cc1
InChIKey: OOFBEJNEUVLZOW-UHFFFAOYSA-N
分子式: C14H15NO
平均分子量: 213.27 g/mol
単同位体質量: 213.1153641

名称と識別子

優先名称: 4-(3-Phenylpropyl)pyridine N-oxide
IUPAC: 1-oxido-4-(3-phenylpropyl)pyridin-1-ium
英語名: 4-(3-Phenylpropyl)pyridine N-oxide
分子式: C14H15NO
分子量: 213.28

名称と別名

4-(3-Phenylpropyl)pyridine N-oxide34122-28-6RefChem:513396628-690-484824-92-04-(3-Phenylpropyl)pyridine 1-oxide4-(3-Phenyl-propyl)-pyridine 1-oxide1-oxido-4-(3-phenylpropyl)pyridin-1-ium4-Phentylpropyl pyridine N-oxidePyridine, 4-(3-phenylpropyl)-, 1-oxideEINECS 284-245-0MFCD00129033

名称をさらに表示

4-PHENYLPROPYL PYRIDINE N-OXIDEPyridine, 3-(3-phenylpropyl)-, 1-oxide4-(3-Phenylpropyl)pyridine N-oxide 95%

4-phenylpropylpyridine-N-oxideSCHEMBL2259203DTXSID702338834-(3-phenylpropyl)-pyridineoxideOOFBEJNEUVLZOW-UHFFFAOYSA-N4-(3-Phenylpropyl)pyridine1-oxide4-(3-phenylpropyl)pyridine-N-oxideAKOS009166143

データベース識別子

CAS: 34122-28-6、84824-92-0
PubChem CID: 688320
DTXSID: DTXSID70233883
EC Number: 284-245-0、628-690-4
Nikkaji: J309.495B

物性

構造計算による物性

XLogP: 2.6
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: 4
重原子数: 16
形式電荷: 0
複雑度: 181

物理化学的性質

融点: 58 · 58-65 °C(lit.)
沸点: 397.6 · 397.6±11.0 °C(Predicted)
比重(密度): 1.02 · 1.02±0.1 g/cm3(Predicted)
酸解離定数(Pka): 0.94 · 0.94±0.10(Predicted)
外見: solid
InChI: 1S/C14H15NO/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2
InChIKey: OOFBEJNEUVLZOW-UHFFFAOYSA-N
SMILES: [O-][n+]1ccc(CCCc2ccccc2)cc1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 39 reports by companies from 2 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
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

応用分野

使用4-(3-Phenylpropyl)pyridine N-oxide may be employed as a donor ligand in the managnese-salen complex catalyzed asymmetric epoxidation of indene and styrene.

一般的な説明4-(3-Phenylpropyl)pyridine N-oxide (P3NO, 4-PPPyNO) participates in catalytic media for manganese-salen complex in the asymmetric epoxidation of indene.