3-フルオロ-4-アミノ安息香酸

4-Amino-3-fluorobenzoic acid

HCID 9971CAS 455-87-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ccc(C(=O)O)cc1F
InChIKey: JSKXHTHMCCDEGD-UHFFFAOYSA-N
分子式: C7H6FNO2
平均分子量: 155.13 g/mol
単同位体質量: 155.03825665

名称と識別子

優先名称: 4-Amino-3-fluorobenzoic acid
IUPAC: 4-amino-3-fluorobenzoic acid
現地名: 3-フルオロ-4-アミノ安息香酸
英語名: 4-AMINO-3-FLUOROBENZOIC ACID
分子式: C7H6FNO2
分子量: 155.13

名称と別名

4-Amino-3-fluorobenzoic acidBENZOIC ACID, 4-AMINO-3-FLUORO-NSC 25758EINECS 207-250-1BRN 2717314DTXSID701965403-14-00-01153 (Beilstein Handbook Reference)RefChem:97735DTXCID10119031207-250-1455-87-8MFCD01660374

名称をさらに表示

4-アミノ-3-フルオロ安息香酸3-フルオロ-4-アミノ安息香酸3‐フルオロ‐4‐アミノ安息香酸BUTTPARK 44\09-604-AMINO-3-FLUOROBENZ4-Amino-3-Fluorobenzoic3-fluoro-4-aminobenzoate4-Carboxy-2-fluoroaniline4-amino-3-fluoro-benzoicaci

4-Amino-3-fluoro-benzoic acid4-amino-3-fluorobenzenecarboxylic acid3-fluoro-4-aminobenzoic acid4-AMINO-3-FLUOROBENZOICACIDNSC25758WLN: ZR BF DVQSCHEMBL97816CHEMBL3278369

データベース識別子

CAS: 455-87-8
PubChem CID: 9971
DTXSID: DTXSID70196540
ChEMBL: CHEMBL3278369
EC Number: 207-250-1
Nikkaji: J73.840I

物性

構造計算による物性

XLogP: 1
極性表面積: 63.3 Å²
水素結合供与体数: 2
水素結合受容体数: 4
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

LogP1.41

物理化学的性質

融点: 215 · 215-218°C
沸点: 320.8 · 320.8±27.0 °C(Predicted)
比重(密度): 1.43 · 1.430±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: お湯
外見: 細針
酸解離定数(Pka): 4.52 · 4.52±0.10(Predicted)
色: White to Light yellow to Light orange
InChIKey: JSKXHTHMCCDEGD-UHFFFAOYSA-N
CAS データベース: 455 · 455-87-8(CAS DataBase Reference)

化学的性質

化学的特性Fine Needles

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 9 reports by companies from 5 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

rtecs: DG2525000
hs_code: 2922498590
hazard_code: Xi
hazard_class: IRRITANT

化学と産業

応用分野 · 1 件

使用4-Amino-3-fluorobenzoic acid serves as a synthetic precursor for the preparation of 3-fluoro-4-acetamidobenzoic acid via acetylation with acetic anhydride, and reacts with 2-ethylbutyryl chloride to yield 4-(2-ethyl-butyramido)-3-fluorobenzoic acid. Its reaction with 1-piperidinecarbonyl chloride produces either piperidino aryl anhydride or N-aroyl-piperidine, depending on the workup conditions. In the synthesis of benzothiazole derivatives, it condenses with 2-aminothiophenol in polyphosphoric acid to generate 2-(4-amino-3-fluorophenyl)benzothiazole. Additionally, it functions as a monotopic linker in the construction of the metal-organic framework B-MV-PCN-521-R[4-8].