3-フルオロ-4-メトキシ安息香酸

3-Fluoro-4-methoxybenzoic acid

HCID 2733401

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基本情報

CAS: 403-20-3
標準SMILES: COc1ccc(C(=O)O)cc1F
InChIKey: HYNNNQDQEORWEU-UHFFFAOYSA-N
分子式: C8H7FO3
平均分子量: 170.14 g/mol
単同位体質量: 170.0379223

名称と識別子

優先名称: 3-Fluoro-4-methoxybenzoic acid
IUPAC: 3-fluoro-4-methoxybenzoic acid
現地名: 3-フルオロ-4-メトキシ安息香酸
英語名: 3-Fluoro-4-methoxybenzoic acid
分子式: C8H7FO3
分子量: 170.14

名称と別名

3-fluoro-4-methoxybenzoic acid403-20-3DTXSID90369895RefChem:501777DTXCID40320931609-820-93-Fluoro-p-anisic Acid3-fluoro-4-methoxy-benzoic acid3-fluoro-4-methoxy benzoic acidMFCD00060675MLS000084642Opera_ID_903

名称をさらに表示

3-フルオロ-4-メトキシ安息香酸3‐フルオロ‐4‐メトキシ安息香酸3-フルオロ-p-アニス酸BUTTPARK 45\01-63TIMTEC-BB SBB006649RARECHEM AL BO 08703-Fluoro-4-methoxybenzene3-Fluoro-4-methoxybenzoicAcid>Benzoic acid,3-fluoro-4-methoxy-3-Fluoro-4-methoxybenzoicacid98%3-Fluoro-4-methoxybenzoic acid 98%

SMR000018990CS-W0177063-Fluoro-4-methoxybenzoic acid, 98%AC-3972SY016870EN300-12935Z571695363-Fluoro-4-methoxybenzoicacid

データベース識別子

CAS: 403-20-3
PubChem CID: 2733401
DTXSID: DTXSID90369895
ChEMBL: CHEMBL1578516
EC Number: 609-820-9
Nikkaji: J773.049G

物性

構造計算による物性

XLogP: 1.7
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

融点: 211 · 211-213 °C (lit.)
沸点: 286.4 · 286.4±20.0 °C(Predicted)
比重(密度): 1.2708 · 1.2708 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 4.13 · 4.13±0.10(Predicted)
色: White to Almost white
BRN: 2087583 · 2087583
InChI: InChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKey: HYNNNQDQEORWEU-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC)C(F)=C1
CAS データベース: 403 · 403-20-3(CAS DataBase Reference)

化学的性質

化学的特性white to off-white crystalline 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 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

wgk: 3
hs_code: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-24/25
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用3-Fluoro-4-methoxybenzoic acid is a fluorinated para-anisic acid derivative. The fluoride substituent enables nucleophilic aromatic substitution, while most of the reactivity centered on the carboxylic group. 3-Fluoro-4-methoxybenzoic acid can undergo various reactions, including Fischer esterification affording esters with ligustrazine moiety for the treatment of Alzheimer's disease.