3-ピリジンカルボキシアルデヒド
3-Pyridinecarboxaldehyde
基本情報
- CAS
500-22-1- 標準SMILES
O=Cc1cccnc1- InChIKey
QJZUKDFHGGYHMC-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
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 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
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）
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
Chemical: 3-Pyridinecarboxaldehyde
3-Pyridinecarbaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
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
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
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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