Benzoic acid, 4-fluoro-, ethyl ester (HCID 67976)

名称と識別子

優先名称: Benzoic acid, 4-fluoro-, ethyl ester
IUPAC: ethyl 4-fluorobenzoate
現地名: 4-フルオロ安息香酸エチル
英語名: Ethyl 4-fluorobenzoate
分子式: C9H9FO2
分子量: 168.16

名称と別名

Ethyl 4-fluorobenzoate451-46-74-Fluorobenzoic acid ethyl esterEthyl p-fluorobenzoateBenzoic acid, 4-fluoro-, ethyl esterp-Fluorobenzoic acid, ethyl esterBenzoic acid, p-fluoro-, ethyl esterEINECS 207-194-8NSC 190692DTXSID6060006RefChem:565985DTXCID1040376

名称をさらに表示

4-フルオロ安息香酸エチルp-フルオロ安息香酸エチルエチルp-フルオロベンゾアート4-フルオロ安息香酸エチルエステルエチル 4フルオロベンゾエ-ト4-フルオロ安息香酸エチル 4-エチル＝4-フルオロベンゾアート4‐フルオロ安息香酸エチルエチル 4-フルオロベンゾアートuorobenzoateRARECHEM AL BI 0076Ethyl 4-fluorobenzoaEthyl-4-fluorbenzoatEthyep-fluorobenzoateEthyl π-fluorobenzoateethyle4-fluorobenzoateEthyl4-fluorobenzoate98%

Benzoic acid, p-fluoro-, ethyl ester (8CI)207-194-8MFCD00000351ethyl-4-fluorobenzoate4-fluoro-benzoic acid ethyl esterNSC-190692ETHYL4-FLUOROBENZOATEethyl 4-fluoro-benzoate

データベース識別子

CAS: 451-46-7
PubChem CID: 67976
DTXSID: DTXSID6060006
UNII: 2X65353N8G
EC Number: 207-194-8
Nikkaji: J54J

物性

構造計算による物性

XLogP: 2.9
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 12
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 25 · 25-27°C
沸点: 210 °C · 210 °C (lit.)
比重(密度): 1.146 g/mL · 1.146 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.486(lit.)
闪点: 178 °F · 178 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: 低融点固体
比重: 1.146 · 1.146
色: 無色～淡黄色
Merck: 14 · 14,4171
BRN: 1866794 · 1866794
InChI: InChI=1S/C9H9FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3
InChIKey: UMPRJGKLMUDRHL-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C1=CC=C(F)C=C1
CAS データベース: 451 · 451-46-7(CAS DataBase Reference)
NISTの化学物質情報: 4 · Benzoic acid, 4-fluoro-, ethyl ester(451-46-7)
EPAの化学物質情報: 4 · Benzoic acid, 4-fluoro-, ethyl ester (451-46-7)

化学的性質

化学的特性Colorless to pale yellow low melting solid

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 2 reports by companies from 2 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
tsca: TSCA listed
hs_code: 29163900
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: F,Xi
hazard_note: Flammable
safety_code: 23-24/25-25-24
hazard_class: IRRITANT
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 4-fluoro-, ethyl ester: INACTIVE

応用分野 · 3 件

用途有機合成原料。

使用Ethyl 4-fluorobenzoate may be used in the synthesis of 4,4′-(1,4-piperazinediyl) bisbenzoic acid ethyl ester.

一般的な説明Ethyl 4-fluorobenzoate is a clear colorless liquid. The purified [18F]fluoride is used for solution phase nucleophilic labeling of ethyl [18F]4-fluorobenzoate. Ethyl 4-fluorobenzoate causes N-arylation of 5-methoxyindole in presence of 18-crown-6 by using microwave-assisted technology.