2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile

HCID 3916227

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 59577-32-1
標準SMILES: COc1ccc(COC(=O)ON=C(C#N)c2ccccc2)cc1
InChIKey: IPRBOQUKBZNCAG-UHFFFAOYSA-N
分子式: C17H14N2O4
平均分子量: 310.3 g/mol
単同位体質量: 310.09535693

名称と識別子

優先名称: 2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile
IUPAC: [[cyano(phenyl)methylidene]amino] (4-methoxyphenyl)methyl carbonate
英語名: 2-(4-METHOXYBENZYLOXYCARBONYLOXYIMINO)-2-PHENYLACETONITRILE
分子式: C17H14N2O4
分子量: 310.3

名称と別名

2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile59577-32-1DTXSID70397939RefChem:252468DTXCID60348798623-505-3[[cyano(phenyl)methylidene]amino] (4-methoxyphenyl)methyl carbonateSCHEMBL6754662(Z)-[CYANO(PHENYL)METHYLIDENE]AMINO (4-METHOXYPHENYL)METHYL CARBONATEIPRBOQUKBZNCAG-UHFFFAOYSA-NDB-0534172-(4-methoxybenzyl)oxycarbonyloxyimino-2-phenylacetonitrile

名称をさらに表示

MOZ-ON(Z)-N-((4-METHOXYBENZYLOXY)CARBONYLOXY) BENZIMIDOYL CYANIDE2-(4-methoxybenzyloxycarbonyloxyimino)-2-phenyl-acetonitrilBenzeneacetonitrile, α-[[[[(4-methoxyphenyl)methoxy]carbonyl]oxy]imino]- (9CI)

[({[(4-Methoxyphenyl)methoxy]carbonyl}oxy)imino](phenyl)acetonitrile

データベース識別子

CAS: 59577-32-1
PubChem CID: 3916227
DTXSID: DTXSID70397939
EC Number: 623-505-3

物性

構造計算による物性

XLogP: 3.8
極性表面積: 80.9 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 7
重原子数: 23
形式電荷: 0
複雑度: 454

物理化学的性質

融点: 110 · 110-115 °C (lit.)
沸点: 445.125 · 445.125±47.00 °C(Press: 760.00 Torr)(predicted)
比重(密度): 1.164 · 1.164±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
BRN: 3006152 · 3006152
InChI: 1S/C17H14N2O4/c1-21-15-9-7-13(8-10-15)12-22-17(20)23-19-16(11-18)14-5-3-2-4-6-14/h2-10H,12H2,1H3/b19-16-
InChIKey: IPRBOQUKBZNCAG-MNDPQUGUSA-N
SMILES: COc1ccc(COC(=O)O\N=C(\C#N)c2ccccc2)cc1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

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, 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)

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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

安全データ

F: 10-21
wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile (MOZ-ON) is suitable for use in the synthesis of biotinylated ampicillin sulfone, a bifunctional mechanism-based inhibitor for the selection of active site serine β-lactamases.

一般的な説明2-(4-Methoxybenzyloxycarbonyloxyimino)-2-phenylacetonitrile (MOZ-ON) is an organic building block.