5-フルオロ-2-メトキシ安息香酸, JRD

5-Fluoro-2-methoxybenzoic acid

HCID 2737364

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 394-04-7
標準SMILES: COc1ccc(F)cc1C(=O)O
InChIKey: WPXFJBPJUGMYOD-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: 5-Fluoro-2-methoxybenzoic acid
IUPAC: 5-fluoro-2-methoxybenzoic acid
現地名: 5-フルオロ-2-メトキシ安息香酸, JRD
英語名: 5-FLUORO-2-METHOXYBENZOIC ACID
分子式: C8H7FO3
分子量: 170.14

名称と別名

5-Fluoro-2-methoxybenzoic acid394-04-7DTXSID40372016RefChem:303152DTXCID00323049627-722-4MFCD006717655-fluoro-2-methoxy-benzoic AcidBenzoic acid, 5-fluoro-2-methoxy-2-methoxy-5-fluorobenzoic acid5-Fluoro-2-Methoxylbenzoic acid5-Fluoro-2-methoxybenzoic acid, 97%

名称をさらに表示

5-フルオロ-2-メトキシ安息香酸, JRD5-フルオロ-2-メトキシ安息香酸5-フルオロ-2-メトキシ安息香酸, JRD, 97%5-FLUORO-2-METHOXYBENZOICBUTTPARK 32\01-79RARECHEM AL BO 14685-fluoro-2-methxybenzoic acidBenzoic acid,5-fluoro-2-Methoxy-5-Fluoro-2-methoxybenzoic acid 97%5-Fluoro-2-methoxybenzoic acid, ≥97.0%5-Fluoro-2-Methoxybenzoic acid, JRD, 97%

EN300-26833Z2348940745-FLUORO-2-METHOXYBENZOICACIDAM20040359Benzoic acid, 5-fluoro-XH23MET8QAA20342SCHEMBL113562

データベース識別子

CAS: 394-04-7
PubChem CID: 2737364
DTXSID: DTXSID40372016
UNII: XH23MET8QA
EC Number: 627-722-4

物性

構造計算による物性

XLogP: 2.1
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: 87 · 87-91 °C (lit.)
沸点: 294 · 294.0±20.0 °C(Predicted)
比重(密度): 1.307 · 1.307±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.75 · 3.75±0.10(Predicted)
外見: fluffy powder
色: White
水溶解度: 水に不溶。
主な用途: ペプチド合成
InChI: InChI=1S/C8H7FO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey: WPXFJBPJUGMYOD-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(F)=CC=C1OC
CAS データベース: 394 · 394-04-7(CAS DataBase Reference)

化学的性質

化学的特性off-white 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 47 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: 2918999090
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39
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5-Fluoro-3-hydroxy-2-methylbenzoic acid 1 was synthesized from 5-fluoro-2-methylbenzoic acid by nitration, reduction, diazotization and hydrolysis. Another methylcarbamoyl-substituted benzylamine 12 was synthesized from 5-fluoro-2-methylbenzoic acid via the sequential bromination,azido replacement and the reduction.