2-(4-フルオロベンゾイル)安息香酸

2-(4-Fluorobenzoyl)benzoic acid

HCID 82099CAS 7649-92-5

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccccc1C(=O)c1ccc(F)cc1
InChIKey: FJAZVXUPZQSZKI-UHFFFAOYSA-N
分子式: C14H9FO3
平均分子量: 244.22 g/mol
単同位体質量: 244.05357237

名称と識別子

優先名称: 2-(4-Fluorobenzoyl)benzoic acid
IUPAC: 2-(4-fluorobenzoyl)benzoic acid
現地名: 2-(4-フルオロベンゾイル)安息香酸
英語名: 2-(4-Fluorobenzoyl)benzoic acid
分子式: C14H9FO3
分子量: 244.22

名称と別名

2-(4-Fluorobenzoyl)benzoic acid7649-92-5EINECS 231-604-4NSC 111165DTXSID40227294RefChem:84400DTXCID40149785231-604-4MFCD000024732-(4-fluorobenzoyl)-benzoic acidNSC1111652-(4-Fluorophenyl)carbonylbenzoic Acid

名称をさらに表示

2-(4-フルオロベンゾイル)安息香酸BUTTPARK 121\15-832-(P-FLUOROBENZOYL)BENZOIC ACIDBenzoic acid, 2-(4-fluorobenzoyl)-2-(4-Fluorobenzoyl)benzoic acid 97%4-Fluorobenzophenone-2'-carboxylic acid[2-fluoro-3-(hydroxymethyl)phenyl]methanolJRH-05404, 2-(4-Fluorobenzoyl)-benzoic acid, 97%

CHEMBL821152-[(4-fluorophenyl)carbonyl]benzoic acidWL3Maybridge1_003112Oprea1_727821SCHEMBL503678orb30306552-(4-Fluorobenzoyl)benzoicacid

データベース識別子

CAS: 7649-92-5
PubChem CID: 82099
DTXSID: DTXSID40227294
ChEMBL: CHEMBL82115
EC Number: 231-604-4
Nikkaji: J307.493E

物性

構造計算による物性

XLogP: 2.6
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 18
形式電荷: 0
複雑度: 321

物理化学的性質

融点: 138 · 138-140 °C (lit.)
外見: solid
InChI: 1S/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
InChIKey: FJAZVXUPZQSZKI-UHFFFAOYSA-N
SMILES: OC(=O)c1ccccc1C(=O)c2ccc(F)cc2
CAS データベース: 7649 · 7649-92-5(CAS DataBase Reference)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 2918300090
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-(4-Fluorobenzoyl)benzoic acid was used to prepare starting material for the synthesis of 9-fluoro-7H-benz(de)anthracene-7-one. It was used as starting reagent for the synthesis of Heparan sulfate glycosaminoglycans (HSGAG)-mimetic compounds.

一般的な説明2-(4-Fluorobenzoyl)benzoic acid on nitration with fuming HNO3 yields 2-(4-fluoro-3-nitrobenzoyl)benzoic acid.