4-フルオロ-3-ヒドロキシ安息香酸

4-Fluoro-3-hydroxybenzoic acid

HCID 593635

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基本情報

CAS: 51446-31-2
標準SMILES: O=C(O)c1ccc(F)c(O)c1
InChIKey: QATKOZUHTGAWMG-UHFFFAOYSA-N
分子式: C7H5FO3
平均分子量: 156.11 g/mol
単同位体質量: 156.02227224

名称と識別子

優先名称: 4-Fluoro-3-hydroxybenzoic acid
IUPAC: 4-fluoro-3-hydroxybenzoic acid
現地名: 4-フルオロ-3-ヒドロキシ安息香酸
英語名: 4-Fluoro-3-hydroxybenzoic acid
分子式: C7H5FO3
分子量: 156.11

名称と別名

4-Fluoro-3-hydroxybenzoic acid51446-31-2DTXSID90343978RefChem:523202DTXCID40295054434-190-5625-872-5MFCD00269641Benzoic acid, 4-fluoro-3-hydroxy-4-fluoro-3-hydroxy-benzoic acid3-hydroxy-4-fluorobenzoic acid3-hydroxy-4-fluoro-benzoic acid

名称をさらに表示

4-フルオロ-3-ヒドロキシ安息香酸4-フルオロ-3-ヒドロキシ安息香酸, 98%BUTTPARK 34\01-10TIMTEC-BB SBB0085055-Carboxy-2-fluorophenol4-Fluor-3-hydroxybenzoesure4-Fluoro-3-hydroxybenzoic acid 97%

CL8119AKOS005259065AC-3962DS-1512SY003002Z1203161962AMY14607A7585

データベース識別子

CAS: 51446-31-2
PubChem CID: 593635
DTXSID: DTXSID90343978
EC Number: 434-190-5、625-872-5

物性

構造計算による物性

XLogP: 1.6
極性表面積: 57.5 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: 160

物理化学的性質

融点: 214 · 214-218 °C (lit.)
沸点: 324 · 324.0±27.0 °C(Predicted)
比重(密度): 1.492 · 1.492±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 4.02 · 4.02±0.10(Predicted)
外見: 粉末または結晶性粉末
色: 白色～薄茶色
BRN: 2829723 · 2829723
InChI: 1S/C7H5FO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
InChIKey: QATKOZUHTGAWMG-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(F)c(O)c1
CAS データベース: 51446 · 51446-31-2(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Warning

H315 (95.9%): 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 49 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Not Classified

危険有害性情報

Regulatory InformationStatus: Active Update: 28-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29794

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (95.9%)

Not Classified

安全データ

wgk: 3
hs_code: 2918290090
risk_code: 36/37/38
hazard_code: Xi,C
hazard_note: Corrosive
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 · 1 件

使用4-Fluoro-3-hydroxybenzoic acid may serve as a starting material in the synthesis of the following potent inhibitors of β-arylsulfotransferase IV (β-AST-IV):6-(2-(N-4-fluoro-3-hydroxybenzoylamino)ethylamino)purine via reaction with O-benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate(HBTU) and 6-((2-ammonium trifluroacetate)ethylamino)purine6-(12-(N-4-fluoro-3-hydroxybenzoylamino)dodecylamino)purine via reaction with O-benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate(HBTU) and 6-((12-ammonium trifluroacetate)dodecylamino)purine6-(12-(N-4-fluoro-3-hydroxybenzoylamino)dodecylamino)purine via reaction with O-benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate(HBTU) and 6-((12-ammonium trifluroacetate)dodecylamino)purine2-chloro-6-(12-(N-4-fluoro-3-hydroxybenzoylamino)dodecylamino)purine via reaction with O-benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate(HBTU) and 2-chloro-6-((12-ammonium trifluroacetate)dodecylamino)purine12-N-boc-1-N-(4-fluoro-3-hydroxybenzoyl)diaminododecane via reaction with O-benzotriazol-1-yl)-N,N,N′,N′-tetramethyluronium hexafluorophosphate(HBTU) and N-boc-1,12-diaminododecane