4-Pyridinecarboxaldehyde (HCID 13389)

名称と識別子

優先名称: 4-Pyridinecarboxaldehyde
IUPAC: pyridine-4-carbaldehyde
現地名: 4-ピリジンカルボキシアルデヒド
英語名: 4-Pyridinecarboxaldehyde
分子式: C6H5NO
分子量: 107.11

名称と別名

4-PyridinecarboxaldehydeIsonicotinaldehydePyridine-4-carbaldehyde4-FORMYLPYRIDINEIsonicotinic aldehyde4-Pyridinealdehydep-Pyridinealdehydep-Formylpyridine4-Pyridylaldehyde4-PyridinecarbaldehydeNSC 8953Pyridine-4-aldehyde

名称をさらに表示

4-ピリジンカルボキシアルデヒドピリジン-4-カルボアルデヒドイソニコチンアルデヒドイソニコチン酸アルデヒド4-ピリジン-カルボアルデヒド4-ピリジンカルボアルデヒドピリジン-4-アルデヒド4‐ピリジンカルボキシアルデヒドピリジン-4-カルブアルデヒドピリジン-4-カルボキシアルデヒドピリジン-4-カルボキシアルデヒド, 97%4-ホルミルピリジンピリジン-4-カルバルデヒドPYRIDINE-4-CARBOXALDEHYDEISONICOTINEALDEHYDE4-pyrdine aldehydePyridine-4-aldehylde

EINECS 212-832-3AI3-33232NSC-8953EC 212-832-3pyridin-4-ylcarboxaldehydeDTXSID1061237P5775574924formylpyridine

データベース識別子

CAS: 872-85-5
PubChem CID: 13389
DTXSID: DTXSID1061237
ChEMBL: CHEMBL2251606
UNII: P577557492
EC Number: 212-832-3
Nikkaji: J28.013E

物性

構造計算による物性

XLogP: 0.4
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: 76

実験および物理化学的性質

Density1.137 @25 °C

Vapor Pressure0.56 [mmHg]

Physical DescriptionYellow liquid; [Alfa Aesar MSDS]

Kovats Retention Index · 2 件

1025

1668

物理化学的性質

融点: -4 · -4--2°C
沸点: 71 · 71-73 °C/10 mmHg (lit.)
比重(密度): 1.137 g/mL · 1.137 g/mL at 20 °C (lit.)
蒸気圧: 0.02 hPa · 0.02 hPa (20 °C)
屈折率: 20 · n20/D 1.544(lit.)
闪点: 130 °F · 130 °F
貯蔵温度: 2 °C · Store at +2°C to +8°C.
溶解性: 20 g/リットル · 20g/リットル
酸解離定数(Pka): 12.05 · 12.05(at 30℃)
外見: 液体（透明）
色: クリアブラウンイエロー
PH: 7 · 7-8 (H2O, 20℃)(saturated aqueous solution)
水溶解度: 20 g/L · 20g/L(20℃)
BRN: 105342 · 105342
Henry's Law Constant: 5.6 · 5.6×101 mol/(m3Pa) at 25℃, Abraham et al. (1994)
InChI: 1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H
InChIKey: BGUWFUQJCDRPTL-UHFFFAOYSA-N
SMILES: [H]C(=O)c1ccncc1
LogP: 0.12 at · 0.12 at 30℃ and pH7
CAS データベース: 872 · 872-85-5(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Pyridinecarboxaldehyde(872-85-5)
EPAの化学物質情報: 4 · 4-Pyridinecarboxaldehyde (872-85-5)

化学的性質

化学的特性clear yellow-brown liquid. soluble in water and ether.

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (11.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (88.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (22.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (85.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 12 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

Regulatory Information · 2 件

Status: Active Update: 27-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10172

Isonicotinaldehyde: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; May cause skin sensitization; [Alfa Aesar MSDS] See Pyridine-2-carbaldehyde. Search for (872-85-5[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results; [PubMed]

Hazard Classes and CategoriesSkin Corr. 1B (11.1%)；Skin Irrit. 2 (88.9%)；Skin Sens. 1 (22.2%)；Eye Irrit. 2 (85.2%)；STOT SE 3 (83.3%)

安全と保護具

Protective Action Criteria (PAC) · 3 件

7.1 [mg/m3]

78 [mg/m3]

470 [mg/m3]

法規制情報

Regulatory Information · 2 件

Status: Active Update: 27-07-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/10172

Isonicotinaldehyde: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F: 8-10-23
wgk: 1
tsca: TSCA listed
rtecs: NR9400000
ridadr: UN 1989
毒性: LD50 orally in Rabbit: 2355 mg/kg LD50 dermal Rat > 2000 mg/kg
hs_code: 29333999
risk_code: 36/37/38-10
消防法: 危-4-3-III
hazard_code: Xi,F
hazard_note: Irritant/Keep Cold/Air Sensitive
safety_code: 26-36-36/37/39-16
hazard_class: 3.2
packing_group: III
Hazard Classifications: Aquatic Chronic 3Eye Dam. 1Skin Corr. 1BSkin Sens. 1
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing Information4-Pyridinecarboxaldehyde: ACTIVE

応用分野

使用4-Pyridinecarboxaldehyde, is an heterocyclic building block used for the synthesis of various pharmaceutical compounds, such as new 1,4-dihydropyridin-4-yl-phenoxyacetohydrazones, having anticonvulsant and anti-inflammatory properties.

調製方法

製造方法4-Pyridinecarbaldehyde is synthesized by oxidation of 4-picoline. The mixed gas of 4-picoline and air is passed through the vanadium-molybdenum catalyst layer heated to 400°C, and oxidized to generate 4-pyridinecarbaldehyde.

純化方法Purified as for pyridine-2-aldehyde. [Beilstein 21 III/IV 2529, 21/7 V 351.]

上流・下流製品情報

下流製品

1,2-ジ(4-ピリジル)エチレン 1-[(4-ピリジル)メチル]ピペラジン PYRIDIN-4-YLMETHYL-HYDRAZINE ピリジン-4-アルドキシム 5,10,15,20-テトラ(4-ピリジル)-21H,23H-ポルフィンテトラフェニルポルフィン (クロリンフリー)4-ビニルピリジン 1,2-ビス(4-ピリジル)エテン 4-ピリジンメタノールイソニコチン酸エチル 4-(1H-イミダゾール-2-イル)ピリジン 4-(1-アミノエチル)ピリジン

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

上海泰矶林实业有限公司02150630626 17717886015 · [email protected]

4-ピリジンカルボキシアルデヒド

基本情報