2-フルオロ-4-ヒドロキシ安息香酸メチル

Methyl 2-fluoro-4-hydroxybenzoate

HCID 22463192

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 197507-22-5
標準SMILES: COC(=O)c1ccc(O)cc1F
InChIKey: WYSPMXSNCAFCFV-UHFFFAOYSA-N
分子式: C8H7FO3
平均分子量: 170.14 g/mol
単同位体質量: 170.03792224

名称と識別子

優先名称: Methyl 2-fluoro-4-hydroxybenzoate
IUPAC: methyl 2-fluoro-4-hydroxybenzoate
現地名: 2-フルオロ-4-ヒドロキシ安息香酸メチル
英語名: Methyl 2-fluoro-4-hydroxybenzoate
分子式: C8H7FO3
分子量: 170.14

名称と別名

METHYL 2-FLUORO-4-HYDROXYBENZOATE197507-22-5DTXSID60625798RefChem:354259DTXCID80576551815-187-1BENZOIC ACID, 2-FLUORO-4-HYDROXY-, METHYL ESTER2-FLUORO-4-HYDROXYBENZOIC ACID METHYL ESTERMFCD090382822-fluoro-4-hydroxy-benzoic acid methyl estermethyl 2-fluoro-4-hydroxy-benzoateMethyl2-Fluoro-4-hydroxybenzoate

名称をさらに表示

2-フルオロ-4-ヒドロキシ安息香酸メチル2-フルオロ-4-ヒドロキシ安息香酸メチル, 98%Methyl2-fluoro-4-hydroxybenzoate,98%Methyl 2-fluoro-4-hydroxybenzoate 98%

SCHEMBL177038Methyl-2-fluoro4-hydroxybenzoatemethyl-2-fluoro-4-hydroxybenzoateWYSPMXSNCAFCFV-UHFFFAOYSA-Nmethyl 2-fluoro-4-hydroxybenzoate;CL8539AKOS006331908CS-W008400

データベース識別子

CAS: 197507-22-5
PubChem CID: 22463192
DTXSID: DTXSID60625798
EC Number: 815-187-1

物性

構造計算による物性

XLogP: 1.5
極性表面積: 46.5 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: 2
重原子数: 12
形式電荷: 0
複雑度: 172

物理化学的性質

沸点: 287 ℃ · 287℃
比重(密度): 1.309 · 1.309
闪点: 127 ℃ · 127℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: crystalline powder
酸解離定数(Pka): 7.36 · 7.36±0.18(Predicted)
色: Off white to faint gold
水溶解度: 水にわずかに溶ける。
InChI: InChI=1S/C8H7FO3/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4,10H,1H3
InChIKey: WYSPMXSNCAFCFV-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C=C1F

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 10 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2918290090

化学と産業

応用分野 · 1 件

使用Methyl 2-fluoro-4-hydroxybenzoate can be used in the preparation of compounds, with the ability to inhibit cytosolic phospholipase A2α. It is also an intermediate in the synthesis of 3-(2-fluoro-4-hydroxyphenyl)-5-(trifluoromethyl) -4-isoxazolecarboxylic acid methyl ester (F591865).