7-ブロモヘプタン酸エチル

Ethyl 7-bromoheptanoate

HCID 122490

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 29823-18-5
標準SMILES: CCOC(=O)CCCCCCBr
InChIKey: OOBFNDGMAGSNKA-UHFFFAOYSA-N
分子式: C9H17BrO2
平均分子量: 237.13 g/mol
単同位体質量: 236.04119188

名称と識別子

優先名称: Ethyl 7-bromoheptanoate
IUPAC: ethyl 7-bromoheptanoate
現地名: 7-ブロモヘプタン酸エチル
英語名: Ethyl 7-bromoheptanoate
分子式: C9H17BrO2
分子量: 237.13

名称と別名

Ethyl 7-bromoheptanoate7-Bromoheptanoic Acid Ethyl EsterHeptanoic acid, 7-bromo-, ethyl esterM5QR4GAP1SOOBFNDGMAGSNKA-UHFFFAOYSA-EINECS 249-883-6UNII-M5QR4GAP1SEC 249-883-6AI3-36604DTXSID80183961TIANEPTINE SODIUM IMPURITY A [EP IMPURITY]TIANEPTINE SODIUM IMPURITY A (EP IMPURITY)

名称をさらに表示

7-ブロモヘプタン酸エチルエチル 7-ブロモヘプタノアートCHEMPACIFIC 43805Ethyl 7-bromoenanthateETHYL W-BROMOHEPTANOATETianeptine EP Impurity A7-Bromo Ethyl heptanoate7-bromo-2-ethylheptanoateTianeptine impurity A CRS

RefChem:138851DTXCID20106452249-883-6InChI=1/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H329823-18-5ETHYL-7-BROMOHEPTANOATEMFCD00037103C9H17BrO2

データベース識別子

CAS: 29823-18-5
PubChem CID: 122490
DTXSID: DTXSID80183961
UNII: M5QR4GAP1S
EC Number: 249-883-6
Nikkaji: J286.970E

物性

構造計算による物性

XLogP: 2.8
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: 2
回転可能結合数: 8
重原子数: 12
形式電荷: 0
複雑度: 115

物理化学的性質

融点: 29 °C · 29 °C (lit.)
沸点: 112 °C/5 · 112 °C/5 mmHg (lit.)
比重(密度): 1.217 g/mL · 1.217 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.459(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
外見: Liquid
色: Colorless to Almost colorless
InChI: InChI=1S/C9H17BrO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8H2,1H3
InChIKey: OOBFNDGMAGSNKA-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CCCCCCBr
CAS データベース: 29823 · 29823-18-5(CAS DataBase Reference)

化学的性質

化学的特性Colorless to pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (97.9%): 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 47 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

Regulatory InformationStatus: Active Update: 13-10-2015 https://echa.europa.eu/registration-dossier/-/registered-dossier/16536

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

安全データ

wgk: 3
hs_code: 2915907098
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36
hazard_class: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用Ethyl 7-bromoheptanoate may be used in the following studies:As a starting material in the synthesis of benzyl 7-iodoheptanoate.As one of the reactant in the synthesis of diethyl 7,7′-(2,5-diiodo-1,4-phenylene)bis(oxy)diheptanoate.As one of the reagent in the synthesis of CarnDOD-7C, a carnitine-derived nitrone.As an alkylating agent in the alkylation of ethyl 3-oxoglutarate to form 2-(6-ethoxycarbonylhexyl)-3-oxoglutarate.Synthesis of 1-substituted cyclopentadiene by alkylating lithium cyclopentadienide.5

一般的な説明Ethyl 7-bromoheptanoate is a bromoester. It is used as an alkylating agent for organic compounds. It participates in the synthesis of ω-chain shortened prostaglandins.