1-(5-クロロピリジン-2-イル)エタノン

1-(5-Chloropyridin-2-yl)ethan-1-one

HCID 10154166CAS 94952-46-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)c1ccc(Cl)cn1
InChIKey: VVYMEQBXUFPILB-UHFFFAOYSA-N
分子式: C7H6ClNO
平均分子量: 155.58 g/mol
単同位体質量: 155.0137915

名称と識別子

優先名称: 1-(5-Chloropyridin-2-yl)ethan-1-one
IUPAC: 1-(5-chloro-2-pyridinyl)ethanone
現地名: 1-(5-クロロピリジン-2-イル)エタノン
英語名: 1-(5-Chloropyridin-2-yl)ethanone
分子式: C7H6ClNO
分子量: 155.58

名称と別名

1-(5-CHLOROPYRIDIN-2-YL)ETHAN-1-ONERefChem:426414833-114-11-(5-chloropyridin-2-yl)ethanone94952-46-22-Acetyl-5-chloropyridineMFCD07375071Ethanone, 1-(5-chloro-2-pyridinyl)-1-(5-Chloro-2-pyridyl)ethanoneSCHEMBL1788326EX-A7846PDTXSID30436217

名称をさらに表示

1-(5-クロロピリジン-2-イル)エタノンKML-81KML-1131-(5-chloro-2-pyridinyl)ethanone1-(5-CHLOROPYRIDIN-2-YL)ETHANONE ISO 9001：2015 REACH

AMY7885VVYMEQBXUFPILB-UHFFFAVVYMEQBXUFPILB-UHFFFAOYSA-NAKOS006285359AB41101FS-3462AC-33333SY022264

データベース識別子

CAS: 94952-46-2
PubChem CID: 10154166
DTXSID: DTXSID30436217
EC Number: 833-114-1

物性

構造計算による物性

XLogP: 1.5
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: 10
形式電荷: 0
複雑度: 138

物理化学的性質

沸点: 236.8 · 236.8±20.0 °C(Predicted)
比重(密度): 1.233 · 1.233±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 0.72 · 0.72±0.10(Predicted)
InChI: InChI=1S/C7H6ClNO/c1-5(10)7-3-2-6(8)4-9-7/h2-4H,1H3
InChIKey: VVYMEQBXUFPILB-UHFFFAOYSA-N
SMILES: C(=O)(C1=NC=C(Cl)C=C1)C

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 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 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2933399990

化学と産業

応用分野

使用1-(5-chloropyridin-2-yl)ethanone is used as an intermediate of Nirogacestat, mainly used in the treatment of fibroma.

上流・下流製品情報

上流原料

5-クロロ-2-シアノピリジン 2-ブロモ-5-クロロピリジン 5-Chloro-N-methoxy-N-methylpicolinamide N,N-ジメチルアセトアミドメチルマグネシウムブロミド (12%テトラヒドロフラン溶液, 約1mol/L)炭酸水素ナトリウム水和物テトラヒドロフラン塩酸ジエチルエーテル (無水)

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