6-ブロモヘキサン酸メチル

Methyl 6-Bromohexanoate

HCID 4170292CAS 14273-90-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)CCCCCBr
InChIKey: KYLVAMSNNZMHSX-UHFFFAOYSA-N
分子式: C7H13BrO2
平均分子量: 209.08 g/mol
単同位体質量: 208.00989176

名称と識別子

優先名称: Methyl 6-Bromohexanoate
IUPAC: methyl 6-bromohexanoate
現地名: 6-ブロモヘキサン酸メチル
英語名: Methyl 6-bromohexanoate
分子式: C7H13BrO2
分子量: 209.08

名称と別名

Methyl 6-bromohexanoate14273-90-6DTXSID60400224RefChem:157718DTXCID60351080604-307-66-bromohexanoic acid methyl esterMFCD00187528methyl 6-bromo-hexanoateSCHEMBL262856-bromo-hexanoic acid methyl ester6-Bromo-henxanoic acid methyl ester

名称をさらに表示

6-ブロモヘキサン酸メチルメチル 6-ブロモヘキサノアートBromo-6-methylaniline6-Methyl broMide has been6-bromo-2-methylhexanoate6-bromoacetate methyl esterMethyl 6-bromohexanoate 98%Methyl 6-bromohexanoate, 96+%Methyl 6-broMohexanoate, 96+% 5GR

CS-W015176AS-17534SY018348Methyl6-BromohexanoateHexanoic acid, 6-bromo-, methyl estermethyl 6-bromocaproateAMY17985FT-0628687

データベース識別子

CAS: 14273-90-6
PubChem CID: 4170292
DTXSID: DTXSID60400224
EC Number: 604-307-6
Nikkaji: J26.263C

物性

構造計算による物性

XLogP: 1.9
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: 2
回転可能結合数: 6
重原子数: 10
形式電荷: 0
複雑度: 93.6

物理化学的性質

沸点: 150 °C/50mmHg · 150°C/50mmHg
比重(密度): 1.316 · 1.316
屈折率: 1.46 · 1.46
貯蔵温度: Sealed in dry,Room Temperature
外見: 液体
色: 無色透明～淡黄色
InChI: InChI=1S/C7H13BrO2/c1-10-7(9)5-3-2-4-6-8/h2-6H2,1H3
InChIKey: KYLVAMSNNZMHSX-UHFFFAOYSA-N
SMILES: C(OC)(=O)CCCCCBr
CAS データベース: 14273 · 14273-90-6(CAS DataBase Reference)

化学的性質

化学的特性Clear colorless to pale yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (97.7%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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

Hazard Classes and CategoriesSkin Irrit. 2 (97.7%)

安全データ

hs_code: 29159000
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39

化学と産業

応用分野 · 1 件

使用Methyl 6-bromohexanoate serves as an alkylating reagent that reacts with dimethyl iminodiacetate in dry acetonitrile under nitrogen to afford the IDA triester[6]. It also acts as an alkylating agent in the preparation of pyrimidine-based hydroxamic acids, where 2-(alkylthio)pyrimidin-4(3H)-ones are alkylated with the ester and the resulting esters are converted to hydroxamic acids by aminolysis with hydroxylamine[7].