α-シアノけい皮酸エチル

alpha-Cyanocinnamic acid ethyl ester

HCID 668187

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 2025-40-3
標準SMILES: CCOC(=O)/C(C#N)=C/c1ccccc1
InChIKey: KCDAMWRCUXGACP-DHZHZOJOSA-N
分子式: C12H11NO2
平均分子量: 201.22 g/mol
単同位体質量: 201.07897859

名称と識別子

優先名称: alpha-Cyanocinnamic acid ethyl ester
IUPAC: ethyl (E)-2-cyano-3-phenylprop-2-enoate
現地名: α-シアノけい皮酸エチル
英語名: alpha-Cyanocinnamic acid ethyl ester
分子式: C12H11NO2
分子量: 201.22

名称と別名

2169-69-9Ethyl 2-Cyano-3-phenylacrylatealpha-Cyanocinnamic acid ethyl ester(E)-Ethyl 2-cyano-3-phenylacrylateethyl (E)-2-cyano-3-phenylprop-2-enoateethyl (2E)-2-cyano-3-phenylprop-2-enoateMFCD00009137(E)-2-Cyano-3-phenyl-acrylic acid ethyl esterEthyl (E)-2-cyano-3-phenylacrylateCinnamic acid, alpha-cyano-, ethyl ester2-Propenoic acid, 2-cyano-3-phenyl-, ethyl ester(E)-Ethyl 2-Cyano-3-phenyl-2-propenoate

名称をさらに表示

α-シアノけい皮酸エチル3-フェニル-2-シアノアクリル酸エチルα-シアノベンゼンプロペン酸エチルα-シアノベンゼンアクリル酸エチル2-シアノ-3-フェニルプロペン酸エチルエチル2-シアノ-3-フェニルアクリラート2-シアノ-3-フェニルアクリル酸エチルベンジリデンシアノ酢酸エチル2-ベンジリデン-2-シアノ酢酸エチル3-フェニル-2-シアノプロペン酸エチルα-シアノけい皮酸エチルEthyl 2-cyanocinnamateEthyl αAURORA KA-3351-CyanocinnamateRARECHEM AK ML 0016-Thioglucopyranoside-BromoethylglyoxalateEthyl α-CyanocinnaMateETHYL-A-CYANOCINNAMATEETHYL ALPHA-CYANOCINNAMATE

ethyl (E)-2-cyano-3-phenyl-prop-2-enoateEthyl alpha-cyano-beta-phenylcinnamateEthyl .alpha.-cyanocinnamateEthyl trans-alpha-cyanocinnamate2-Cyano-3-phenylacrylic Acid Ethyl EsterNSC 8904EINECS 217-972-9Ethyl |A-Cyanocinnamate

データベース識別子

CAS: 2025-40-3、2169-69-9
PubChem CID: 668187
ChEMBL: CHEMBL4091929
EC Number: 634-979-6
Nikkaji: J80.417G

物性

構造計算による物性

XLogP: 2.4
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: 4
重原子数: 15
形式電荷: 0
複雑度: 292

物理化学的性質

融点: 51 · 51-53 °C(lit.)
沸点: 188 °C15 · 188 °C15 mm Hg(lit.)
比重(密度): 1.1076 · 1.1076
屈折率: 1.5033 · 1.5033 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: Store at room temperature
溶解性: soluble in Methanol
外見: powder to crystal
色: White to Light yellow
EPAの化学物質情報: 2 · 2-Propenoic acid, 2-cyano-3-phenyl-, ethyl ester (2025-40-3)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.