3-Pyridinecarboxaldehyde (HCID 10371)

概要

Pyridine-3-carbaldehyde is a pyridinecarbaldehyde that is pyridine substituted by a formyl group at position 3.

名称と識別子

優先名称: 3-Pyridinecarboxaldehyde
IUPAC: pyridine-3-carbaldehyde
現地名: 3-ピリジンカルボキシアルデヒド
英語名: 3-Pyridinecarboxaldehyde
分子式: C6H5NO
分子量: 107.11

名称と別名

3-PyridinecarboxaldehydeNicotinaldehyde500-22-1Pyridine-3-carbaldehyde3-PyridinaldehydeNicotinic aldehyde3-Pyridylcarboxaldehyde3-FORMYLPYRIDINE3-PyridylaldehydeRowalind840R4IDQ1TNSC-8952

名称をさらに表示

3-ピリジンカルボキシアルデヒドピリジン-3-カルボアルデヒド3-ピリジンカルボアルデヒド3-ピコリンアルデヒドニコチンアルデヒド3‐アルデヒドピリジン3‐ピリジンカルボキシアルデヒド3-ピリジンカルバルデヒドピリジン-3-カルブアルデヒド3-ピリジンアルデヒド3-NicotinaldehydeNicotinaldehyde 98%3-PYRIDINECARBALDEHYDE3-PYRIDINECARBOXYALDEHYDE

DTXSID2022044CHEBI:28345RefChem:95393DTXCID002044207-900-4Pyridine-3-carboxaldehydeNicotinealdehydePyridine-3-aldehyde

データベース識別子

CAS: 500-22-1
PubChem CID: 10371
DTXSID: DTXSID2022044
ChEMBL: CHEMBL268493
ChEBI: CHEBI:28345
UNII: 840R4IDQ1T
EC Number: 207-900-4
Nikkaji: J28.015A

物性

構造計算による物性

XLogP: 0.3
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: 1
重原子数: 8
形式電荷: 0
複雑度: 82.6

実験および物理化学的性質

Chemical ClassesNitrogen Compounds -> Pyridines

SpringerMaterials PropertiesCoriolis coupling

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

LogP0.29

Vapor Pressure0.56 [mmHg]

Physical DescriptionPale yellow liquid; mp = 8 deg C; [Alfa Aesar MSDS]

物理化学的性質

融点: 8 °C · 8°C
沸点: 78 · 78-81 °C/10 mmHg (lit.)
比重(密度): 1.141 g/mL · 1.141 g/mL at 20 °C (lit.)
蒸気圧: 0.3 hPa · 0.3 hPa (20 °C)
屈折率: 20 · n20/D 1.549(lit.)
闪点: 140 °F · 140 °F
貯蔵温度: 2 · 2-8°C
溶解性: Chloroform (Sparingly), Methanol (Slightly)
外見: 液体（透明）
酸解離定数(Pka): 3.43 · 3.43±0.10(Predicted)
比重: 1.145 · 1.145 (20/4℃)
色: クリアブラウンイエロー
PH: 5.4 · 5.4 (111g/l, H2O, 20℃)
水溶解度: 混和性
BRN: 105343 · 105343
Henry's Law Constant: 6.5 · 6.5×101 mol/(m3Pa) at 25℃, Abraham et al. (1994)
化粧品成分の機能: 抗菌剤
InChI: 1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
InChIKey: QJZUKDFHGGYHMC-UHFFFAOYSA-N
SMILES: [H]C(=O)c1cccnc1
LogP: 0.29 · 0.290
CAS データベース: 500 · 500-22-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Pyridinecarboxaldehyde(500-22-1)
EPAの化学物質情報: 3 · 3-Pyridinecarboxaldehyde (500-22-1)

化学的性質

化学的特性clear yellow to light brown liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (61.3%): Flammable liquid and vapor [Warning Flammable liquids]

P203, P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P318, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P370+P378, P403, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 75 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 3-Pyridinecarboxaldehyde

3-Pyridinecarbaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 件

Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; May cause skin sensitization; [Alfa Aesar MSDS] Search for (500-22-1[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results; [PubMed]

Hazard Classes and CategoriesFlam. Liq. 3 (61.3%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

F: 8-10-23
wgk: 3
tsca: TSCA listed
rtecs: QS2980000
ridadr: UN 1989 3/PG 3
毒性: LD50 orally in Rabbit: 2355 mg/kg
hs_code: 29333999
risk_code: 10-37/38-42/43-41-34-43-22-36/37/38
化審法: (5)-6320
消防法: 危-4-2-III
hazard_code: Xi,C,Xn
hazard_note: Irritant/Keep Cold/Air Sensitive
safety_code: 26-39-45-36/37/39-23
hazard_class: 3.2
packing_group: III
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Flam. Liq. 3Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing Information3-Pyridinecarboxaldehyde: ACTIVE

応用分野 · 3 件

用途有機合成原料。

説明Pyridine-3-carbaldehyde, also known as nicotinaldehyde or 3-Pyridinecarboxaldehyde, belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group. 3-pyridinecarboxaldehyde is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Pyridine-3-carbaldehyde, an aldehyde containing a nitrogen atom, reacts faster than benzaldehyde with diethylzinc to afford enantioenriched 3-pyridyl alkanol in a reaction in which the same chiral catalyst, i.e., (1S,2R)-N, N-dibutylnorephedrine, is used.

使用3-Pyridinecarboxaldehyde is a substituted pyridine with niacin activity. 3-Pyridinecarboxaldehyde is a component of tobacco smoke.

調製方法

純化方法Purified as for pyridine-2-aldehyde. [Beilstein 21 I 288, 21 III/IV 3517, 21/7 V 334.]

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補足説明

定義ChEBI: A pyridinecarbaldehyde that is pyridine substituted by a formyl group at position 3.

3-ピリジンカルボキシアルデヒド

基本情報

概要