基本情報
- 標準SMILES
O=Cc1ccccn1- InChIKey
CSDSSGBPEUDDEE-UHFFFAOYSA-N- 分子式
- C6H5NO
- 平均分子量
- 107.11 g/mol
- 単同位体質量
- 107.03711378
概要
2-formylpyridine is a pyridinecarbaldehyde that is pyridine in which the hydrogen at position 2 is replaced by a formyl group.
名称と識別子
- 優先名称
- 2-Pyridinecarboxaldehyde
- IUPAC
- pyridine-2-carbaldehyde
- 現地名
- 2-ピリジンカルボキシアルデヒド
- 英語名
- 2-Pyridinecarboxaldehyde
- 分子式
- C6H5NO
- 分子量
- 107.11
名称と別名
名称をさらに表示
データベース識別子
- CAS
1121-60-4、26445-06-7- PubChem CID
- 14273
- DTXSID
DTXSID1061522- ChEMBL
CHEMBL274794- ChEBI
CHEBI:73012- UNII
- KH86K8FHZ2
- EC Number
- 214-333-6
- Nikkaji
- J28.014C
物性
構造計算による物性
- XLogP
- 0.4
- 極性表面積
- 30 Ų
- 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
物理化学的性質
- 融点
- -21 · -21--22°C
- 沸点
- 181 °C · 181 °C(lit.)
- 比重(密度)
- 1.126 g/mL · 1.126 g/mL at 25 °C(lit.)
- 蒸気圧
- 73 Pa · 73Pa at 20℃
- 屈折率
- 20 · n20/D 1.536(lit.)
- 闪点
- 130 °F · 130 °F
- 貯蔵温度
- 2 · 2-8°C
- 外見
- 液体(濃い色)
- 酸解離定数(Pka)
- 3.8 · 3.8(at 20℃)
- 色
- 澄んだ黄色から黄褐色
- PH
- 6.5 · 6.5 (111g/l, H2O, 20℃)
- 水溶解度
- 混和性
- BRN
- 105341 · 105341
- InChI
- 1S/C6H5NO/c8-5-6-3-1-2-4-7-6/h1-5H
- InChIKey
- CSDSSGBPEUDDEE-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccccn1
- LogP
- 0.714 at · 0.714 at 20.5℃
- CAS データベース
- 1121 · 1121-60-4(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Pyridinecarboxaldehyde(1121-60-4)
- EPAの化学物質情報
- 2 · 2-Pyridinecarboxaldehyde (1121-60-4)
化学的性質
化学的特性Yellow liquid
安全と法規制
GHS分類
GHS Classification
Danger
H226 (17.1%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P333+P317, P362+P364, P363, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 76 reports by companies from 16 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 2-Pyridinecarboxaldehyde
Status: Cease Manufacture Update: 10-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/25571
2-Pyridinecarbaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
An irritant that may cause serious eye injury; May cause skin sensitization; Harmful by ingestion; Toxic by inhalation; [Alfa Aesar MSDS] Search for (1121-60-4[EC/RN Number]) AND (sensitizer OR sensitization OR allergic) found no results; [PubMed) See Pyridine.
毒性情報
安全データ
- F
- 8-10-23
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1989 3/PG 3
- hs_code
- 29333999
- risk_code
- 10-22-36/37/38-51/53-46-43-34-23-52
- 化審法
- (5)-6697
- 消防法
- 危-4-3-III
- hazard_code
- Xn,Xi,N,T,F
- hazard_note
- Irritant/Keep Cold/Air Sensitive
- safety_code
- 7-26-36-61-53-45-36/37/39-29-16-36/37
- hazard_class
- 6.1
- packing_group
- III
- Hazard Classifications
- Acute Tox. 2 InhalationAcute Tox. 4 OralEye Dam. 1Skin Corr. 1BSkin Sens. 1
- ストレージクラス
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
化学と産業
用途と製造
応用分野
用途有機合成原料。
使用2-Pyridinecarboxaldehyde has been used:To synthesize chitosan based bifunctionalized adsorbent.In the aldol addition reaction with pyruvate in the presence of 2-keto-3-deoxy-6-phosphogluconate aldolase (KDPG) catalyst to form (S)-4-hydroxy-2-keto-4-(2′-pyridyl)butyrate.In the condensation reaction with (S)-()-α-methylbenzylamine and (R)-(+)-α-methylbenzylamine to synthesize two chiral (S)-()- and (R)-(+)Schiff base compounds.It can also be combined with thiosemicarbazide to form 2-pyridinecarboxaldehyde thiosemicarbazone ligand (L) which can further complex with Ni(II) and Cu(II) salts (MX) to form [M(L)2X2] complexes.
調製方法
純化方法Purification is achieved by bubbling sulfur dioxide into a solution of 50g of the aldehyde in 250mL of boiled water, under nitrogen, at 0o, until precipitation is complete. The bisulfite addition compound is filtered off rapidly and, after washing with a little water, is refluxed in 17% HCl (200mL) under nitrogen until a clear solution is obtained. Neutralisation with NaHCO3 and extraction with ether separated the aldehyde which is recovered by drying the extract, then distilling twice, under nitrogen. [Kyte et al. J Chem Soc 4454 1960, Beilstein 21 I 287, 21 III/IV 3495, 21/7 V 293.]
上流・下流製品情報
上流原料
下流製品
サプライヤー1 社
補足説明
定義ChEBI: 2-Pyridinecarboxaldehyde is a pyridinecarbaldehyde that is pyridine in which the hydrogen at position 2 is replaced by a formyl group.
関連反応
関連ノート
読み込み中…