CAS 59786-31-1 Methyl 3-bromoisonicotinate (HCID 2762700)

基本情報

CAS: 59786-31-1
標準SMILES: COC(=O)c1ccncc1Br
InChIKey: FASOJOLGUAUEPU-UHFFFAOYSA-N
分子式: C7H6BrNO2
平均分子量: 216.03 g/mol
単同位体質量: 214.95819053

名称と識別子

優先名称: Methyl 3-bromoisonicotinate
IUPAC: methyl 3-bromopyridine-4-carboxylate
現地名: 3-ブロモイソニコチン酸メチル
英語名: 3-BROMOISONICOTINIC ACID METHYL ESTER
分子式: C7H6BrNO2
分子量: 216.03

名称と別名

METHYL 3-BROMOISONICOTINATE59786-31-1DTXSID60376374RefChem:354914DTXCID60327402802-247-7Methyl 3-bromopyridine-4-carboxylate3-Bromoisonicotinic acid methyl esterMethyl3-bromoisonicotinateMFCD037882263-Bromopyridine-4-carboxylic acid methyl estermethyl-3-bromoisonicotinate

名称をさらに表示

3-ブロモイソニコチン酸メチル3-ブロモピリジン-4-カルボン酸メチルエステルMethyl-3-broMoisonicotiMate3-broMopyridine-4-carboxylateMethyl 3-bromoisonicotinic acidMethyl 3-bromoisonicotinate 98%Methyl 3-bromo-4-pyridinecarboxylate3-bromoisonicotinic acid hydrochlorideMethyl 3-bromo-isopyridin-3-carboxylate

3-Bromo-isonicotinic acid methyl esterCS-W004946FS-3554SY013223EN300-266768AMY133484-Pyridinecarboxylic acid, 3-bromo-, methyl esterA869115

データベース識別子

CAS: 59786-31-1
PubChem CID: 2762700
DTXSID: DTXSID60376374
EC Number: 802-247-7
Nikkaji: J2.742.298E

物性

構造計算による物性

XLogP: 1.4
極性表面積: 39.2 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: 2
重原子数: 11
形式電荷: 0
複雑度: 151

物理化学的性質

沸点: 247 ℃ · 247℃
比重(密度): 1.579 · 1.579
屈折率: 1.56 · 1.56
闪点: 103 ℃ · 103℃
貯蔵温度: Inert atmosphere,Room Temperature
外見: clear liquid
酸解離定数(Pka): 0.76 · 0.76±0.18(Predicted)
色: Colorless to Yellow to Orange
CAS データベース: 59786 · 59786-31-1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 5 reports by companies from 5 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 CategoriesAcute Tox. 4 (20%)

安全データ

hs_code: 2933399990
消防法: 危-4-3-II
hazard_code: Xi
hazard_class: IRRITANT

化学と産業

応用分野

使用Methyl 3-bromoisonicotinate is an important chemical reagent, mainly used as organic synthesis or pharmaceutical intermediates for the preparation of compounds such as alkaloids, tricyclic compounds or small molecule enzyme inhibitors.