Methyl 3-(3-cyanophenyl)prop-2-enoate

HCID 53396017CAS 52116-81-1

基本情報

標準SMILES: COC(=O)C=Cc1cccc(C#N)c1
InChIKey: BQJYULBYGRTLPZ-UHFFFAOYSA-N
分子式: C11H9NO2
平均分子量: 187.19 g/mol
単同位体質量: 187.06332853

名称と識別子

優先名称: Methyl 3-(3-cyanophenyl)prop-2-enoate
IUPAC: methyl 3-(3-cyanophenyl)prop-2-enoate
英語名: 3-(3-CYANO-PHENYL)-ACRYLIC ACID METHYL ESTER
分子式: C11H9NO2
分子量: 187.2

名称と別名

methyl 3-(3-cyanophenyl)prop-2-enoateDTXSID00694226RefChem:354658DTXCID7064497552116-81-12-Propenoic acid, 3-(3-cyanophenyl)-, methyl esterSCHEMBL24313BQJYULBYGRTLPZ-UHFFFAOYSA-NMethyl 3-(3-Cyanophenyl)-acrylateXH1154Methyl 3-cyanocinnamatemethyl (E)-3-(3-cyanophenyl)prop-2-enoate

名称をさらに表示

3-(3-cyanophenyl)-2-propenoic acid methyl ester

データベース識別子

CAS: 52116-81-1
PubChem CID: 53396017
DTXSID: DTXSID00694226
EC Number: 676-152-2

物性

構造計算による物性

XLogP: 1.9
極性表面積: 50.1 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: 14
形式電荷: 0
複雑度: 274

物理化学的性質

沸点: 321.325 · 321.325±25.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.153 · 1.153±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
貯蔵温度: 2 · 2-8°C

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 2926907090

化学と産業

応用分野

使用Methyl 3-Cyanocinnamate is a reagent in the synthesis and evaluation of analogous diisopropylpyridine acetamides as potent antagonists of Kv1.5 potassium channel.