2-フルオロ-4-ヒドロキシベンズアルデヒド

2-Fluoro-4-hydroxybenzaldehyde

HCID 587246CAS 348-27-6

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1ccc(O)cc1F
InChIKey: ONRPXRPUBXXCCM-UHFFFAOYSA-N
分子式: C7H5FO2
平均分子量: 140.11 g/mol
単同位体質量: 140.02735762

名称と識別子

優先名称: 2-Fluoro-4-hydroxybenzaldehyde
IUPAC: 2-fluoro-4-hydroxybenzaldehyde
現地名: 2-フルオロ-4-ヒドロキシベンズアルデヒド
英語名: 2-Fluoro-4-hydroxybenzaldehyde
分子式: C7H5FO2
分子量: 140.11

名称と別名

2-Fluoro-4-hydroxybenzaldehyde348-27-6DTXSID30343078RefChem:87074DTXCID90294158642-692-2MFCD067979182-Fluoro-4-hydroxy-benzaldehydeBenzaldehyde, 2-fluoro-4-hydroxy-2-Fluoro-4-hydroxybenzaldehyde #CS-W007665PS-9051

名称をさらに表示

2-フルオロ-4-ヒドロキシベンズアルデヒド2‐フルオロ‐4‐ヒドロキシベンズアルデヒド3-Fluoro-4-formylphenol2-Fluoro-6-nitroacetophenone2-FLURO-4-HYDROXYBENZALDEHYDE2-Fluoro-4-hydroxybenzaldehyde,98%

SY030021EN300-111550Z1201623850A6112FT-0601375SCHEMBL1890184-Hydroxy-2-fluorobenzaldehydeSCHEMBL3810952

データベース識別子

CAS: 348-27-6
PubChem CID: 587246
DTXSID: DTXSID30343078
ChEMBL: CHEMBL1650249
EC Number: 642-692-2
Nikkaji: J2.186.506K

物性

構造計算による物性

XLogP: 1.1
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 127

物理化学的性質

融点: 168 · 168-170°C
沸点: 254.2 · 254.2±20.0 °C(Predicted)
比重(密度): 1.35 · 1.350±0.06 g/cm3(Predicted)
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): 6.78 · 6.78±0.18(Predicted)
色: Light tan
InChI: InChI=1S/C7H5FO2/c8-7-3-6(10)2-1-5(7)4-9/h1-4,10H
InChIKey: ONRPXRPUBXXCCM-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C=C1F
CAS データベース: 348 · 348-27-6(CAS DataBase Reference)

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 37 reports by companies from 6 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

hs_code: 2912490090
risk_code: 22-37/38-41-52
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-39

化学と産業

応用分野 · 2 件

使用2-Fluoro-4-hydroxybenzaldehyde is a useful reagent for preparation of 3,4-ring fused 7-azaindoles and deazapurines as potent JAK2 inhibitors.

使用2-Fluoro-4-hydroxybenzaldehyde is mainly used as an intermediate for physiologically active compounds such as pharmaceuticals or pesticides and is a wide range of organic building blocks. Its structure contains fluorine, aldehyde groups, and phenolic hydroxyl groups, and these groups can add or replace other functional groups.