4-クロロ-2-フルオロ安息香酸

4-Chloro-2-fluorobenzoic acid

HCID 99152CAS 446-30-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1ccc(Cl)cc1F
InChIKey: ZLPXBWMVZANJJQ-UHFFFAOYSA-N
分子式: C7H4ClFO2
平均分子量: 174.55 g/mol
単同位体質量: 173.98838527

名称と識別子

優先名称: 4-Chloro-2-fluorobenzoic acid
IUPAC: 4-chloro-2-fluorobenzoic acid
現地名: 4-クロロ-2-フルオロ安息香酸
英語名: 4-Chloro-2-fluorobenzoic acid
分子式: C7H4ClFO2
分子量: 174.56

名称と別名

4-Chloro-2-fluorobenzoic acid446-30-02-fluoro-4-chlorobenzoic acidBenzoic acid, 4-chloro-2-fluoro-MU5ZEU8Q5VEINECS 207-162-3NSC-190363DTXSID60196236NSC 190363RefChem:98365DTXCID70118727207-162-3

名称をさらに表示

4-クロロ-2-フルオロ安息香酸2-フルオロ-4-クロロ安息香酸2‐フルオロ‐4‐クロロ安息香酸4‐クロロ‐2‐フルオロ安息香酸BUTTPARK 19\01-70TIMTEC-BB SBB003797RARECHEM AL BO 0755Furosemide Impurity 304-Chloro-2-Fluorobenzoic4-Chlor-2-fluorbenzoesure4-Chloro-2-fluorobenzoic aicd4-Chloro-2-fluorobenzoicacid98%

InChI=1/C7H4ClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11ZLPXBWMVZANJJQ-UHFFFAOYSA-NMFCD000424684-chloro-2-fluoro-benzoic acid4-Chloro-2-fluorobenzoicacidNSC190363UNII-MU5ZEU8Q5VSCHEMBL392840

データベース識別子

CAS: 446-30-0
PubChem CID: 99152
DTXSID: DTXSID60196236
UNII: MU5ZEU8Q5V
EC Number: 207-162-3
Nikkaji: J196.140C

物性

構造計算による物性

XLogP: 2.3
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 163

実験および物理化学的性質

LogP2.28

物理化学的性質

融点: 204 · 204-208 °C (lit.)
沸点: 274.7 · 274.7±20.0 °C(Predicted)
比重(密度): 1.4016 · 1.4016 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 3.04 · 3.04±0.10(Predicted)
色: White to Almost white
水溶解度: 不溶性
BRN: 973358 · 973358
InChI: InChI=1S/C7H4ClFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
InChIKey: ZLPXBWMVZANJJQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C=C1F
CAS データベース: 446 · 446-30-0(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Chloro-2-fluorobenzoic acid(446-30-0)
EPAの化学物質情報: 4 · Benzoic acid, 4-chloro-2-fluoro- (446-30-0)

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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-37/39
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

用途と製造

General Manufacturing InformationBenzoic acid, 4-chloro-2-fluoro-: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用4-Chloro-2-fluorobenzoic acid may be used in the following studies:As starting reagent for the synthesis of furosemide.Synthesis of 4′-chloro-2′-fluoroacetophenone.Synthesis of novel herbicidal isoxazolecarboxamides. Preparation of potential liquid crystals.

一般的な説明4-Chloro-2-fluorobenzoic acid is a halogen benzoic acid. It is a non-liquid crystalline carboxylic acid derivative. It has been reported to form hydrogen bonded complexes with benzoylhydrazine-based azobenzene compound. Octanol/water partition coefficient Kow of 4-chloro-2-fluorobenzoic acid has been determined by shake-flask method.