tert-Butyl 3-bromobenzylcarbamate

HCID 11033439

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基本情報

CAS: 171663-13-1
標準SMILES: CC(C)(C)OC(=O)NCc1cccc(Br)c1
InChIKey: BSEVOUCZQOLENZ-UHFFFAOYSA-N
分子式: C12H16BrNO2
平均分子量: 286.16 g/mol
単同位体質量: 285.03644085

名称と識別子

優先名称: tert-Butyl 3-bromobenzylcarbamate
IUPAC: tert-butyl N-[(3-bromophenyl)methyl]carbamate
英語名: tert-Butyl 3-bromobenzylcarbamate
分子式: C12H16BrNO2
分子量: 286.16

名称と別名

tert-butyl 3-bromobenzylcarbamate171663-13-1DTXSID70452739RefChem:383371DTXCID60403558813-906-3Tert-butyl N-[(3-bromophenyl)methyl]carbamate1-(Boc-aminomethyl)-3-bromobenzenetert-butyl (3-bromobenzyl)carbamate(3-BROMO-BENZYL)-CARBAMIC ACID TERT-BUTYL ESTERMFCD08703139N-Boc-3-bromobenzylamine

名称をさらに表示

Tert-Butyl 3-BromobenzylcarbamatN-[(3-Bromophenyl)methyl]-carbamic acid tert-butyl esterN-[(3-Bromophenyl)Methyl]-Carbamic Acid 1,1-Dimethylethyl EsterCarbamic acid, N-[(3-bromophenyl)methyl]-, 1,1-dimethylethyl ester

tert-butyl3-bromobenzylcarbamateCarbamic acid, (3-bromophenyl)methyl-, 1,1-dimethylethyl esterSCHEMBL507151SCHEMBL29820228BSEVOUCZQOLENZ-UHFFFAOYSA-Ntert-butyl(3-bromo-benzyl)carbamateWGA66313t-Butyl N-(3-bromobenzyl)carbamate

データベース識別子

CAS: 171663-13-1
PubChem CID: 11033439
DTXSID: DTXSID70452739
EC Number: 813-906-3
Nikkaji: J979.511A

物性

構造計算による物性

XLogP: 3.1
極性表面積: 38.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 16
形式電荷: 0
複雑度: 238

物理化学的性質

融点: 59 · 59-60 °C
沸点: 374.3 · 374.3±25.0 °C(Predicted)
比重(密度): 1.319 · 1.319±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: solid
酸解離定数(Pka): 12.15 · 12.15±0.46(Predicted)
色: White

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

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.