2-フルオロ-4,5-ジメトキシベンズアルデヒド

2-Fluoro-4,5-dimethoxybenzaldehyde

HCID 603595CAS 71924-62-4

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1cc(F)c(C=O)cc1OC
InChIKey: IBBYQNVXKFMSSI-UHFFFAOYSA-N
分子式: C9H9FO3
平均分子量: 184.16 g/mol
単同位体質量: 184.05357237

名称と識別子

優先名称: 2-Fluoro-4,5-dimethoxybenzaldehyde
IUPAC: 2-fluoro-4,5-dimethoxybenzaldehyde
現地名: 2-フルオロ-4,5-ジメトキシベンズアルデヒド
英語名: 6-FLUOROVERATRALDEHYDE
分子式: C9H9FO3
分子量: 184.16

名称と別名

2-Fluoro-4,5-dimethoxybenzaldehyde71924-62-4DTXSID50345312RefChem:472274DTXCID60296386676-950-06-Fluoroveratraldehyde4,5-DIMETHOXY-2-FLUOROBENZALDEHYDEMFCD000611082-fluoro-4,5-dimethoxy-benzaldehyde6-Fluoroveratraldehyde, 97%CK2097

名称をさらに表示

2-フルオロ-4,5-ジメトキシベンズアルデヒド6-フルオロベラトルアルデヒド4,5-ジメトキシ-2-フルオロベンズアルデヒド6-フルオロベラトルアルデヒド, 97%6-Fluoroveratraldehyde,97%6-FLUOROVERATRALDEHYDE, 98+%3,4-DIMETHOXY-6-FLUOROBENZALDEHYDE6-Fluoro-3,4-dimethoxybenzaldehydeBenzaldehyde,2-fluoro-4,5-dimethoxy-2-Fluoro-4,5-dimethoxybenzaldehyde>4,5-Dimethoxy-2-fluorobenzaldehyde~2-Fluoro-4,5-dimethoxybenzaldehyde

F0441Benzaldehyde, 2-fluoro-4,5-dimethoxy-BCP15308FT-0621141A837360SCHEMBL71268SCHEMBL296364104.5-dimethoxy-2-fluorobenzaldehyde

データベース識別子

CAS: 71924-62-4
PubChem CID: 603595
DTXSID: DTXSID50345312
EC Number: 676-950-0
Nikkaji: J574.373G

物性

構造計算による物性

XLogP: 1.4
極性表面積: 35.5 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 174

物理化学的性質

融点: 93 · 93-97 °C(lit.)
沸点: 273.3 · 273.3±35.0 °C(Predicted)
比重(密度): 1.201 · 1.201±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: powder to crystal
色: White to Light yellow
BRN: 2109343 · 2109343
InChI: InChI=1S/C9H9FO3/c1-12-8-3-6(5-11)7(10)4-9(8)13-2/h3-5H,1-2H3
InChIKey: IBBYQNVXKFMSSI-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(OC)=C(OC)C=C1F
CAS データベース: 71924 · 71924-62-4(CAS DataBase Reference)

化学的性質

化学的特性White to slightly yellow 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 6 reports by companies from 3 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: 29122900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36

化学と産業

応用分野

用途有機合成原料。

使用6-Fluoroveratraldehyde is used in the preparation of 6-[18F]fluoroveratraldehyde via nucleophilic aromatic substitution by [18F]fluoride. It is also used in the preparation of key metabolites of 6-fluoro-DOPA.