CAS 4428-98-2 Methanimidic acid, N-cyano-, ethyl ester (HCID 9920370)

基本情報

CAS: 4428-98-2
標準SMILES: CCOC=NC#N
InChIKey: MWIGGUZSIJZLJM-UHFFFAOYSA-N
分子式: C4H6N2O
平均分子量: 98.1 g/mol
単同位体質量: 98.04801281

名称と識別子

優先名称: Methanimidic acid, N-cyano-, ethyl ester
IUPAC: ethyl N-cyanomethanimidate
現地名: シアノイミドぎ酸エチル
英語名: N-Cyanomethanimidic acid ethyl ester
分子式: C4H6N2O
分子量: 98.1

名称と別名

4428-98-2Methanimidic acid, N-cyano-, ethyl esterethyl N-cyanomethanecarboximidateDTXSID101276477RefChem:811559DTXCID501707006819-900-7ethyl cyanoimidoformateethyl N-cyanoformimidateethyl N-cyanomethanimidaten-cyanomethanimidic acid ethyl esterMFCD21332874

名称をさらに表示

シアノイミドぎ酸エチル(Ethoxymethylene)cyanamide(Z)-Ethyl N-cyanoformimidate(Z)-Ethyl N-cyanoformimidate(E)-(ethyl N-cyanoMethenecarboxiMidate)

methanimidic acid, cyano-, ethyl ester(Z)-(ETHYL N-CYANOMETHANIMIDATE)ethyl (1E)-N-cyanomethanimidateN-cyanoformimidic acid ethyl esterethoxymethylenecyanamideethyl cyanomethanimidateethoxymethylene cyanamideethyl N-cyano-formimidate

データベース識別子

CAS: 4428-98-2
PubChem CID: 9920370
DTXSID: DTXSID101276477
EC Number: 819-900-7
Nikkaji: J1.457.607J

物性

構造計算による物性

XLogP: 0.8
極性表面積: 45.4 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: 7
形式電荷: 0
複雑度: 99.5

物理化学的性質

沸点: 116 ℃ · 116℃
比重(密度): 0.94 · 0.94
闪点: 24 ℃ · 24℃
酸解離定数(Pka): -3.5 · -3.50±0.50(Predicted)
外見: solid
InChI: 1S/C4H6N2O/c1-2-7-4-6-3-5/h4H,2H2,1H3/b6-4-
InChIKey: MWIGGUZSIJZLJM-XQRVVYSFSA-N
SMILES: CCO\C=N/C#N

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (50%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.