3-フルオロ-4-ヒドロキシベンズアルデヒド

3-Fluoro-4-hydroxybenzaldehyde

HCID 587250CAS 405-05-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=Cc1ccc(O)c(F)c1
InChIKey: QSBHJTCAPWOIIE-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: 3-Fluoro-4-hydroxybenzaldehyde
IUPAC: 3-fluoro-4-hydroxybenzaldehyde
現地名: 3-フルオロ-4-ヒドロキシベンズアルデヒド
英語名: 3-Fluoro-4-hydroxybenzaldehyde
分子式: C7H5FO2
分子量: 140.11

名称と別名

3-Fluoro-4-hydroxybenzaldehyde405-05-0Benzaldehyde, 3-fluoro-4-hydroxy-DTXSID00343080RefChem:93910DTXCID60294160609-839-2QSBHJTCAPWOIIE-UHFFFAOYSA-N3-Fluoro-4-hydroxy-benzaldehydeMFCD00016626SCHEMBL219109CL8326

名称をさらに表示

3-フルオロ-4-ヒドロキシベンズアルデヒド3-フルオロ-4-ヒドロキシベンズアルデヒド, 98%uoro-4-hydroxybenzaL2-Fluoro-4-formylphenol3-Fluoro-4-hydroxybenzaldehyde>Benzaldehyde, 3-fluoro-4-hydroxy-3-Fluoro-4-hydroxybenzaldehyde ,98%

AKOS005171591PS-9055AC-151423-Fluoro-4-hydroxybenzaldehyde, AldrichCPRF0725EN300-492784-hydroxy-3-fluorobenzaldehydeAM20040423

データベース識別子

CAS: 405-05-0
PubChem CID: 587250
DTXSID: DTXSID00343080
EC Number: 609-839-2
Nikkaji: J1.843.957C

物性

構造計算による物性

XLogP: 1.3
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: 121 · 121-124°C
沸点: 225.6 · 225.6±20.0 °C(Predicted)
比重(密度): 1.471 · 1.4710 (estimate)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: powder to crystal
酸解離定数(Pka): 6.52 · 6.52±0.18(Predicted)
色: Light yellow to Yellow to Orange
BRN: 3234259 · 3234259
InChI: InChI=1S/C7H5FO2/c8-6-3-5(4-9)1-2-7(6)10/h1-4,10H
InChIKey: QSBHJTCAPWOIIE-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(O)C(F)=C1
CAS データベース: 405 · 405-05-0(CAS DataBase Reference)

化学的性質

化学的特性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 4 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: WGK 3
hs_code: 29145090
risk_code: 36/37/38-52-41-37/38
hazard_code: Xi
safety_code: 26-36-36/37/39-27-39
hazard_class: IRRITANT
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用3-Fluoro-4-hydroxybenzaldehyde can be used to synthesize 3-Cyclopropylmethoxy-4-difluoromethoxybenzoic Acid (C988720), which is an impurity and intermediate in the preparation of Roflumilast (R639700).