2-クロロ-6-フルオロ安息香酸

2-Chloro-6-fluorobenzoic acid

HCID 67947CAS 434-75-3

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)c1c(F)cccc1Cl
InChIKey: XNTIGDVFBDJLTQ-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: 2-Chloro-6-fluorobenzoic acid
IUPAC: 2-chloro-6-fluorobenzoic acid
現地名: 2-クロロ-6-フルオロ安息香酸
英語名: 2-Chloro-6-fluorobenzoic acid
分子式: C7H4ClFO2
分子量: 174.56

名称と別名

2-Chloro-6-fluorobenzoic acid434-75-3Benzoic acid, 2-chloro-6-fluoro-UNII-EUQ5BP41S0EUQ5BP41S0EINECS 207-105-2NSC-190689DTXSID20195841NSC 190689RefChem:86333DTXCID60118332207-105-2

名称をさらに表示

2-クロロ-6-フルオロ安息香酸RARECHEM AL BO 0022LABOTEST-BB LT004543552-Chloro-6-flurobenzoic acid2-Chloro-6-fluorobenzoicacid97%2-Chloro-6-fluorobenzoic Acid >2-CHLORO-6-FLUROBENZOIC ACID pure2-Chloro-6-fluorobenzoic acid 97%2-Chloro-6-fluorobenzoic acid, 98+%

InChI=1/C7H4ClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11XNTIGDVFBDJLTQ-UHFFFAOYSA-NMFCD000024172-chloro-6-fluoro-benzoic acidSCHEMBL695459GNF-Pf-2650STK3982352-Chloro-6-fluorobenzoic acid, 97%

データベース識別子

CAS: 434-75-3
PubChem CID: 67947
DTXSID: DTXSID20195841
ChEMBL: CHEMBL578940
UNII: EUQ5BP41S0
EC Number: 207-105-2
Nikkaji: J51E

物性

構造計算による物性

XLogP: 2.1
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

LogP2.11

物理化学的性質

融点: 155 · 155-157 °C(lit.)
沸点: 263.7 · 263.7±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): 2.04 · 2.04±0.10(Predicted)
色: White to Gray to Brown
BRN: 973857 · 973857
InChI: InChI=1S/C7H4ClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)
InChIKey: XNTIGDVFBDJLTQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C=CC=C1Cl
CAS データベース: 434 · 434-75-3(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Chloro-6-fluorobenzoic acid(434-75-3)

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 74 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29163900
risk_code: 36/37/38-37/38-36-20/21/22
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

応用分野 · 3 件

用途有機合成原料。

使用2-Chloro-6-fluorobenzoic Acid is a versatile reactant used in the synthesis of biaryls via decarboxylative Pd-catalyzed cross-coupling with aryl iodides. Also used in the preparation of fluorinated biaryls and heterobiaryls using copper catalyzed decarboxylative cross-coupling of aryl and heteroalyl iodides or bromides with potassium polyfluorobenzoates.

一般的な説明2-Chloro-6-fluorobenzoic acid is a two-fold halogenated derivative of benzoic acid.