Ethyl 2-methyl-3-(4-nitrophenyl)prop-2-enoate

HCID 54080096

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 53618-29-4
標準SMILES: CCOC(=O)C(C)=Cc1ccc([N+](=O)[O-])cc1
InChIKey: MMMHCLCYSGLACG-UHFFFAOYSA-N
分子式: C12H13NO4
平均分子量: 235.24 g/mol
単同位体質量: 235.0844579

名称と識別子

優先名称: Ethyl 2-methyl-3-(4-nitrophenyl)prop-2-enoate
IUPAC: ethyl 2-methyl-3-(4-nitrophenyl)prop-2-enoate
英語名: ethyl 2-methyl-3-(4-nitrophenyl)prop-2-enoate
分子式: C12H13NO4
分子量: 235.24

名称と別名

65480-44-6DTXSID00708877RefChem:594460DTXCID70659625995-904-353618-29-4Ethyl 2-methyl-3-(4-nitrophenyl)prop-2-enoateEthyl 2-Methyl-3-(4-Nitrophenyl)propenoateSCHEMBL3034226MMMHCLCYSGLACG-UHFFFAOYSA-NDCA61829Ethyl 4-nitro-alpha-methylcinnamate

名称をさらに表示

2-Propenoic acid, 2-methyl-3-(4-nitrophenyl)-, ethyl ester

ethyl alpha-methyl-4-nitrocinnamate

データベース識別子

CAS: 53618-29-4、65480-44-6
PubChem CID: 54080096
DTXSID: DTXSID00708877
EC Number: 995-904-3

物性

構造計算による物性

XLogP: 3
極性表面積: 72.1 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 4
重原子数: 17
形式電荷: 0
複雑度: 311

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；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, P319, P321, P330, 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.