tert-Butyl 3-(bromomethyl)phenylcarbamate

HCID 14523558

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 118684-32-5
標準SMILES: CC(C)(C)OC(=O)Nc1cccc(CBr)c1
InChIKey: HQPYEVSQMSDBFG-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-(bromomethyl)phenylcarbamate
IUPAC: tert-butyl N-[3-(bromomethyl)phenyl]carbamate
英語名: tert-Butyl 3-(bromomethyl)phenylcarbamate
分子式: C12H16BrNO2
分子量: 286.16

名称と別名

tert-Butyl 3-(bromomethyl)phenylcarbamate1,1-Dimethylethyl N-[3-(bromomethyl)phenyl]carbamate1,1-Dimethylethyl N-(3-(bromomethyl)phenyl)carbamateRefChem:893061888-325-1118684-32-5tert-Butyl (3-(bromomethyl)phenyl)carbamateTERT-BUTYL N-[3-(BROMOMETHYL)PHENYL]CARBAMATEN-Boc-3-(bromomethyl)anilineMFCD11974927tert-butyl [3-(bromomethyl)phenyl]carbamatetert-Butyl(3-(bromomethyl)phenyl)carbamate

名称をさらに表示

Ter-Butyl-3-(bromomethyl)phenyl carbamate3-[(tert-Butoxycarbonyl)amino]benzyl bromide3-(bromethyl)phenylaminomacetic acidtertbutyl esterCarbamic acid, N-[3-(bromomethyl)phenyl]-,1,1-dimethylethyl ...

tert-butyl[3-(bromomethyl)phenyl]carbamate3-(Bromomethyl)aniline, N-BOC protectedCarbamic acid, [3-(bromomethyl)phenyl]-, 1,1-dimethylethyl ester2-Methyl-2-propanyl [3-(bromomethyl)phenyl]carbamateSCHEMBL1865895[3-[N-(tert-butoxycarbonyl)amino]phenyl]methyl bromideSCHEMBL30632213HQPYEVSQMSDBFG-UHFFFAOYSA-N

データベース識別子

CAS: 118684-32-5
PubChem CID: 14523558
DTXSID: DTXSID501219334
EC Number: 888-325-1

物性

構造計算による物性

XLogP: 3.4
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: 122 °C · 122 °C
沸点: 309 · 309.0±25.0 °C(Predicted)
比重(密度): 1.376 · 1.376±0.06 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
外見: solid
酸解離定数(Pka): 13.58 · 13.58±0.70(Predicted)
色: White to off white

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P362+P364, P363, 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.