2-フルオロ-5-ニトロ安息香酸

2-Fluoro-5-nitrobenzoic acid

HCID 280997CAS 7304-32-7

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1cc([N+](=O)[O-])ccc1F
InChIKey: ICXSHFWYCHJILC-UHFFFAOYSA-N
分子式: C7H4FNO4
平均分子量: 185.11 g/mol
単同位体質量: 185.01243583

名称と識別子

優先名称: 2-Fluoro-5-nitrobenzoic acid
IUPAC: 2-fluoro-5-nitrobenzoic acid
現地名: 2-フルオロ-5-ニトロ安息香酸
英語名: 2-Fluoro-5-nitrobenzoic acid
分子式: C7H4FNO4
分子量: 185.11

名称と別名

2-Fluoro-5-nitrobenzoic acid7304-32-7DTXSID90299880RefChem:261003DTXCID00251015627-772-7InChI=1/C7H4FNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,112-Fluoro-5-nitrobenzoicacid2-fluoro-5-nitro-benzoic acidMFCD00134238Benzoic acid, 2-fluoro-5-nitro-SCHEMBL195145

名称をさらに表示

2-フルオロ-5-ニトロ安息香酸2‐フルオロ‐5‐ニトロ安息香酸NSC 133450BUTTPARK 32\01-76RARECHEM AL BO 0445uoro-5-nitrobenzoic acid2-Fluoro-5-nitrobenzotc acid2-FLUORO-5-NITRROBENZOIC ACID2-Fluoro-5-nitrobenzoicAcid>3-Carboxy-4-fluoronitrobenzene2-Fluoro-5-nitrobenzoicacid98%

2-Fluoro-5-nitrobenzoic acid, 98%AC-3983AS-14478SY016914F0391EN300-27785AN-652/42287618F0001-1850

データベース識別子

CAS: 7304-32-7
PubChem CID: 280997
DTXSID: DTXSID90299880
EC Number: 627-772-7
Nikkaji: J1.129.995D、J374.724G

物性

構造計算による物性

XLogP: 1.5
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: 13
形式電荷: 0
複雑度: 227

物理化学的性質

融点: 142 · 142-144 °C (lit.)
沸点: 337.7 · 337.7±27.0 °C(Predicted)
比重(密度): 1.568 · 1.568±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
溶解性: クロロホルム、エタノールに可溶。
酸解離定数(Pka): 2.54 · 2.54±0.10(Predicted)
外見: 結晶性粉末
色: 白色～淡黄色
BRN: 1912835 · 1912835
InChI: InChI=1S/C7H4FNO4/c8-6-2-1-4(9(12)13)3-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: ICXSHFWYCHJILC-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC([N+]([O-])=O)=CC=C1F
CAS データベース: 7304 · 7304-32-7(CAS DataBase Reference)

化学的性質

化学的特性white to light yellow crystal powder

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 50 reports by companies from 9 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
hs_code: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
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 · 3 件

用途有機合成原料。

使用2-Fluoro-5-nitrobenzoic acid may be used in the synthesis of dibenz[b,f]oxazepin-11(10H)-ones, via the nucleophilic aromatic substitution (SNAr) of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH of various 2-aminophenols on solid support, synthesis of substituted dibenzazocines on solid support, via SNAr of fluorine in 2-fluoro-5-nitrobenzoic acid with the OH function of the immobilized polysubstituted phenols, in the synthesis of oxazepines.

一般的な説明2-Fluoro-5-nitrobenzoic acid is reported to react with an aldehyde, isonitrile and a primary amine tethered to a Boc-protected internal amino or hydroxyl nucleophile, to afford the Ugi product.