5'-フルオロ-2'-ヒドロキシ-3'-ニトロアセトフェノン

5'-Fluoro-2'-hydroxy-3'-nitroacetophenone

HCID 2758984

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基本情報

CAS: 70978-39-1
標準SMILES: CC(=O)c1cc(F)cc([N+](=O)[O-])c1O
InChIKey: YVTPUCHIOSGVSH-UHFFFAOYSA-N
分子式: C8H6FNO4
平均分子量: 199.14 g/mol
単同位体質量: 199.02808589

名称と識別子

優先名称: 5'-Fluoro-2'-hydroxy-3'-nitroacetophenone
IUPAC: 1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone
現地名: 5'-フルオロ-2'-ヒドロキシ-3'-ニトロアセトフェノン
英語名: 5'-Fluoro-2'-hydroxy-3'-nitro-
分子式: C8H6FNO4
分子量: 199.14

名称と別名

5'-Fluoro-2'-hydroxy-3'-nitroacetophenoneRefChem:527491622-131-870978-39-11-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanoneMFCD030940071-(5-fluoro-2-hydroxy-3-nitrophenyl)ethan-1-one5 inverted exclamation marka-Fluoro-2 inverted exclamation marka-hydroxy-3 inverted exclamation marka-nitroacetophenone1-(5-fluoro-2-hydroxy-3-nitro-phenyl)ethanoneSCHEMBL3840635DTXSID10374582YVTPUCHIOSGVSH-UHFFFAOYSA-N

名称をさらに表示

5'-フルオロ-2'-ヒドロキシ-3'-ニトロアセトフェノン5'-Fluoro-2'-hydroxy-3'-nitro-Ethanone, 1-(5-fluoro-2-hydroxy-3-nitrophenyl)-5′-Fluoro-2′-hydroxy-3′-nitroacetophenone, CAS 70978-39-1JRH-01022, 1-(5-Fluoro-2-hydroxy-3-nitrophenyl)ethanone, 97%

AKOS015916326FS-48025'-fluoro-2'-hydroxy-3'-nitroacetopheone1-acetyl-5-fluoro-2-hydroxy-3-nitrobenzeneCS-0322583ST510417795''-Fluoro-2''-hydroxy-3''-nitroacetophenoneD96254

データベース識別子

CAS: 70978-39-1
PubChem CID: 2758984
DTXSID: DTXSID10374582
EC Number: 622-131-8
Nikkaji: J2.631.877G

物性

構造計算による物性

XLogP: 1.7
極性表面積: 83.1 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 14
形式電荷: 0
複雑度: 252

物理化学的性質

融点: 87 · 87-90 °C (lit.)
沸点: 240.9 · 240.9±35.0 °C(Predicted)
比重(密度): 1.47 · 1.470±0.06 g/cm3(Predicted)
酸解離定数(Pka): 6.96 · 6.96±0.38(Predicted)
InChI: 1S/C8H6FNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3
InChIKey: YVTPUCHIOSGVSH-UHFFFAOYSA-N
SMILES: CC(=O)c1cc(F)cc(c1O)[N+]([O-])=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用5′-Fluoro-2′-hydroxy-3′-nitroacetophenone may be used to prepare 1-(3-amino-5-fluoro-2-hydroxyphenyl)ethanone via catalytic hydrogenation.

一般的な説明5′-Fluoro-2′-hydroxy-3′-nitroacetophenone, also known as 1-(5-fluoro-2-hydroxy-3-nitrophenyl)ethanone, is an aromatic hydroxy ketone. It can be synthesized from 5-fluoro-2-hydroxy-acetophenone via nitration.

調製方法

製造方法Preparation by nitration of 5-fluoro-2-hydroxy-acetophenone with nitric acid (d = 1.42) in concentrated sulfuric acid between 15° and 5° (46%).