2-クロロ-4-ピリジンカルボキシアルデヒド

2-Chloro-4-pyridinecarboxaldehyde

HCID 2762994CAS 101066-61-9

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1ccnc(Cl)c1
InChIKey: UFPOSTQMFOYHJI-UHFFFAOYSA-N
分子式: C6H4ClNO
平均分子量: 141.55 g/mol
単同位体質量: 140.9981414

名称と識別子

優先名称: 2-Chloro-4-pyridinecarboxaldehyde
IUPAC: 2-chloropyridine-4-carbaldehyde
現地名: 2-クロロ-4-ピリジンカルボキシアルデヒド
英語名: 2-Chloroisonicotinaldehyde
分子式: C6H4ClNO
分子量: 141.56

名称と別名

2-chloro-4-pyridinecarboxaldehydeRefChem:469100622-550-62-Chloroisonicotinaldehyde101066-61-92-Chloropyridine-4-carbaldehyde2-CHLOROPYRIDINE-4-CARBOXALDEHYDE2-Chloro-4-formylpyridine4-PYRIDINECARBOXALDEHYDE, 2-CHLORO-2-Chloro-pyridine-4-carbaldehydeMFCD06651557SCHEMBL39750

名称をさらに表示

2-クロロイソニコチンアルデヒド2-クロロ-4-ピリジンカルボキシアルデヒド2-クロロ-4-ホルミルピリジン2‐クロロイソニコチンアルデヒド2-chloro-3-forMylpyridine-4-carboxylic acidoroisonicotinaLBUTTPARK 154\50-03TIMTEC-BB SBB0041562-Chloroisonicotinal2-ChloronicotinealdehydeCHLORO-2-FORMYL-3-PYRIDINE2-Chloroisonicotinaldehyde 97%

2-chloropyridin-4-carbaldehydeDTXSID90376645AKOS005070018CS-W011025PB21899SY025970C27232Z-0705

データベース識別子

CAS: 101066-61-9
PubChem CID: 2762994
DTXSID: DTXSID90376645
EC Number: 622-550-6
Nikkaji: J1.584.182F

物性

構造計算による物性

XLogP: 1.3
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: 9
形式電荷: 0
複雑度: 107

物理化学的性質

融点: 46 · 46-50 °C
沸点: 243.4 · 243.4±20.0 °C(Predicted)
比重(密度): 1.332 · 1.332±0.06 g/cm3(Predicted)
闪点: 230 °C · >230 °C
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder to crystal
酸解離定数(Pka): -1.23 · -1.23±0.10(Predicted)
色: White to Almost white
BRN: 7986625 · 7986625
InChI: InChI=1S/C6H4ClNO/c7-6-3-5(4-9)1-2-8-6/h1-4H
InChIKey: UFPOSTQMFOYHJI-UHFFFAOYSA-N
SMILES: C1(Cl)=NC=CC(C=O)=C1
CAS データベース: 101066 · 101066-61-9(CAS DataBase Reference)

化学的性質

化学的特性white to yellow solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (87%): May cause an allergic skin reaction [Warning Sensitization, Skin]；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, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 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

Hazard Classes and CategoriesAcute Tox. 4 (87%)；Skin Irrit. 2 (100%)；Skin Sens. 1 (87%)；Eye Irrit. 2A (100%)；STOT SE 3 (97.8%)

安全データ

wgk: 3
hs_code: 2933399990
risk_code: 22-36-43-36/37/38-20/21/22-42/43
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 26-36/37-36/37/39-22-45-23
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用2-Chloropyridine-4-carboxaldehyde is a reagent used in the chemoenzymic synthesis of α-fluoro β-hydroxy carboxylic esters. It is also a reagent in the combinatorial synthesis of methylene sulfonamides and related compounds as potential kinase inhibitors.