tert-butyl N-(1-cyanocyclopropyl)carbamate

HCID 20825555

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基本情報

CAS: 507264-68-8
標準SMILES: CC(C)(C)OC(=O)NC1(C#N)CC1
InChIKey: RBTYXJDLTHWWTG-UHFFFAOYSA-N
分子式: C9H14N2O2
平均分子量: 182.22 g/mol
単同位体質量: 182.10552769

名称と識別子

優先名称: tert-butyl N-(1-cyanocyclopropyl)carbamate
IUPAC: tert-butyl N-(1-cyanocyclopropyl)carbamate
英語名: Carbamic acid, (1-cyanocyclopropyl)-, 1,1-dimethylethyl ester (9CI)
分子式: C9H14N2O2
分子量: 182.22

名称と別名

507264-68-8tert-butyl N-(1-cyanocyclopropyl)carbamateRefChem:895348834-653-5(1-cyano-cyclopropyl)-carbamic acid tert-butyl estertert-Butyl (1-cyanocyclopropyl)carbamatetert-Butyl 1-cyanocyclopropylcarbamateCarbamic acid, (1-cyanocyclopropyl)-, 1,1-dimethylethyl ester (9CI)MFCD189694181-AMINOCYCLOPROPANE-1-CARBONITRILE, N-BOC PROTECTEDCarbamic acid, N-(1-cyanocyclopropyl)-, 1,1-dimethylethyl esterSCHEMBL2394821

名称をさらに表示

(1-Cyano-Cyclopropyl)-Carbamic Acid Tert-Butyl Ester(WX683084)tert-Butyl (1-cyanocycloprop-1-yl)carbamate, 1-[(tert-Butoxycarbonyl)amino]-1-cyanocyclopropane

RBTYXJDLTHWWTG-UHFFFAOYSA-NHVA264681-(Boc-amino)-1-cyano-cyclopropane1-(Boc-amino)cyclopropanecarbonitrileAKOS027254617tert-Butyl(1-cyanocyclopropyl)carbamateAC-30509AS-72239

データベース識別子

CAS: 507264-68-8
PubChem CID: 20825555
EC Number: 834-653-5

物性

構造計算による物性

XLogP: 1.1
極性表面積: 62.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 265

物理化学的性質

沸点: 316.3 · 316.3±21.0 °C(Predicted)
比重(密度): 1.1 · 1.10±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 9.79 · 9.79±0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

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