4-(3-ピリジル)ベンズアルデヒド

4-(Pyridin-3-yl)benzaldehyde

HCID 3693046CAS 127406-55-7

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1ccc(-c2cccnc2)cc1
InChIKey: NXZUVHZZIZHEOP-UHFFFAOYSA-N
分子式: C12H9NO
平均分子量: 183.21 g/mol
単同位体質量: 183.06841391

名称と識別子

優先名称: 4-(Pyridin-3-yl)benzaldehyde
IUPAC: 4-pyridin-3-ylbenzaldehyde
現地名: 4-(3-ピリジル)ベンズアルデヒド
英語名: 4-(Pyridin-3-yl)benzaldehyde
分子式: C12H9NO
分子量: 183.21

名称と別名

4-(Pyridin-3-yl)benzaldehyde127406-55-7DTXSID70395132RefChem:289409DTXCID30345991625-177-74-Pyridin-3-yl-benzaldehyde4-(3-Pyridyl)benzaldehyde4-(3-Pyridinyl)benzaldehydeBenzaldehyde, 4-(3-pyridinyl)-4-pyridin-3-ylbenzaldehydeMFCD01631910

名称をさらに表示

4-(3-ピリジル)ベンズアルデヒド3-(4-ホルミルフェニル)ピリジン4-(3-ピリジニル)ベンズアルデヒド4-ピリジン-3-イルベンズアルデヒド4-(ピリジン-3-イル)ベンズアルデヒドAKOS BAR-0413SALOR-INT L300101-1EA4-(2-Methoxypyridin-3-yl)benzal4-(Pyridin-3-yl)benzaldehyde97%

3-(4-Formylphenyl)pyridineAKOS004114060CS-W019958PS-3597EN300-7455844-pyrid-3-ylbenzaldehydeSCHEMBL6172orb3029564

データベース識別子

CAS: 127406-55-7
PubChem CID: 3693046
DTXSID: DTXSID70395132
EC Number: 625-177-7
Nikkaji: J2.025.330D

物性

構造計算による物性

XLogP: 1.9
極性表面積: 30 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 2
重原子数: 14
形式電荷: 0
複雑度: 185

物理化学的性質

融点: 52 · 52-57 °C
沸点: 350.6 · 350.6±25.0 °C(Predicted)
比重(密度): 1.147 · 1.147±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.47 · 4.47±0.10(Predicted)
色: White to Yellow to Orange
InChI: 1S/C12H9NO/c14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12/h1-9H
InChIKey: NXZUVHZZIZHEOP-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccc(cc1)-c2cccnc2
CAS データベース: 127406 · 127406-55-7(CAS DataBase Reference)

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 (97.8%): 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 45 reports by companies from 5 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.