4‐(ジフルオロメトキシ)‐3‐ヒドロキシベンズアルデヒド

4-(Difluoromethoxy)-3-hydroxybenzaldehyde

HCID 2758295

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部分構造検索類似構造を探す

基本情報

CAS: 151103-08-1
標準SMILES: O=Cc1ccc(OC(F)F)c(O)c1
InChIKey: ZLIKNROJGXXNJG-UHFFFAOYSA-N
分子式: C8H6F2O3
平均分子量: 188.13 g/mol
単同位体質量: 188.02850049

名称と識別子

優先名称: 4-(Difluoromethoxy)-3-hydroxybenzaldehyde
IUPAC: 4-(difluoromethoxy)-3-hydroxybenzaldehyde
現地名: 4‐(ジフルオロメトキシ)‐3‐ヒドロキシベンズアルデヒド
英語名: 4-Difluoromethoxy-3-hydroxybenzaldehyde
分子式: C8H6F2O3
分子量: 188.13

名称と別名

4-(difluoromethoxy)-3-hydroxybenzaldehydeRefChem:515823687-745-04-Difluoromethoxy-3-hydroxybenzaldehyde151103-08-1Benzaldehyde, 4-(difluoromethoxy)-3-hydroxy-MFCD04406687CHEMBL1673314CL8349GEO-026293-hydroxy-4-difluoromethoxybenzaldehyde4-Difluoromethoxy 3-hydroxy benzaldehyde

名称をさらに表示

4‐(ジフルオロメトキシ)‐3‐ヒドロキシベンズアルデヒド4-(ジフルオロメトキシ)-3-ヒドロキシベンズアルデヒド4-ジフルオロメトキシ-3-ヒドロキシベンズアルデヒド3-ヒドロキシ-4-(ジフルオロメトキシ)ベンズアルデヒド4-DifLRoflumilast impurity 19uoromethoxy-3-hydroxybenzaL3-Hydroxy-4-diflouromethylbenzaldehyde4-Di?uoromethoxy-3- hydroxybenzaldehyde3-hydroxy-4-difluoroMethoxy benzaldehyde4-(Difluoiromethoxy)-3-HydroxybenzaldehydeBenzaldehyde,4-(difluoroMethoxy)-3-hydroxy-4-(Difluoromethoxy)-3-hydroxybenzaldehyde97%

4-difluoromethoxy-3-hydroxy benzaldehydeSY028766EN300-2056860F0293-0136Z12553957744-Difluoromethoxy-3-hydroxy-benzaldehyde3-Hydroxy-4-difluoromethoxybenzaldehyde; 4-(Difluoromethoxy)-3-hydroxybenzaldehyde;SCHEMBL142767

データベース識別子

CAS: 151103-08-1
PubChem CID: 2758295
DTXSID: DTXSID70374265
ChEMBL: CHEMBL1673314
UNII: G62H353J98
EC Number: 687-745-0
Nikkaji: J3.209.872J

物性

構造計算による物性

XLogP: 1.9
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: 5
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 175

物理化学的性質

融点: 85 · 85-90°C
沸点: 280.6 · 280.6±35.0 °C(Predicted)
比重(密度): 1.395 · 1.395±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 7.85 · 7.85±0.35(Predicted)
色: 白い
InChI: InChI=1S/C8H6F2O3/c9-8(10)13-7-2-1-5(4-11)3-6(7)12/h1-4,8,12H
InChIKey: ZLIKNROJGXXNJG-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OC(F)F)C(O)=C1
CAS データベース: 151103 · 151103-08-1(CAS DataBase Reference)

化学的性質

化学的特性4-Difluoromethoxy-3-hydroxybenzaldehyde is white powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (89.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 14-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/33037

Hazard Classes and CategoriesAcute Tox. 4 (89.8%)

安全データ

wgk: 3
hs_code: 2913000090
risk_code: 36/37/38-51-22
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Eye 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 · 2 件

説明4-Difluoromethoxy-3-hydroxybenzaldehyde is an organofluorine compound, mainly used as an intermediate in organic synthesis. It is used in the synthesis of the impurity N-(3,5-dichloropyrid-4-yl)-4-difluoromethoxy-3-hydroxybenzamide isolated from roflumilast crude[1].

使用4-Difluoromethoxy-3-hydroxybenzaldehyde is a phenyl alkyl ketone derivative used in the preparation of phosphodiesterase-4 (PDE4) inhibitors.