6-ブロモニコチン酸TERT-ブチル

(tert-Butyl) 6-bromonicotinate

HCID 26369925CAS 941294-58-2

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)OC(=O)c1ccc(Br)nc1
InChIKey: RTRMFSKLFAYIDW-UHFFFAOYSA-N
分子式: C10H12BrNO2
平均分子量: 258.11 g/mol
単同位体質量: 257.00514

名称と識別子

優先名称: (tert-Butyl) 6-bromonicotinate
IUPAC: tert-butyl 6-bromopyridine-3-carboxylate
現地名: 6-ブロモニコチン酸TERT-ブチル
英語名: t-butyl 6-bromo-3-pyridinecarboxylate
分子式: C10H12BrNO2
分子量: 258.11

名称と別名

(tert-Butyl) 6-bromonicotinateRefChem:408459689-116-6tert-Butyl 6-bromonicotinate941294-58-2tert-butyl 6-bromopyridine-3-carboxylateMFCD09264580tert-Butyl6-bromonicotinatet-butyl 6-bromo-3-pyridinecarboxylate6-Bromonicotinic acid tert-butyl esterSCHEMBL1462391DTXSID70650016

名称をさらに表示

6-ブロモニコチン酸TERT-ブチル6-bromoacidtertbutyl ester1,1-Dimethylethyl 6-bromo-3-pyridinecarboxylate6-bromo-3-pyridinecarboxylic acid tert-butyl estertert-butyl 6-bromopyridine-3-carboxylate - [B26706]

RTRMFSKLFAYIDW-UHFFFAOYSA-N(tert-Butyl)6-bromonicotinate98%3-Pyridinecarboxylic acid, 6-bromo-, 1,1-dimethylethyl esterAKOS014514231ert-butyl6-bromopyridine-3-carboxylatet-Butyl 2-bromo-5-pyridinecarboxylatePS-3460SY028622

データベース識別子

CAS: 941294-58-2
PubChem CID: 26369925
DTXSID: DTXSID70650016
EC Number: 689-116-6
Nikkaji: J2.566.949E

物性

構造計算による物性

XLogP: 2.7
極性表面積: 39.2 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: 3
重原子数: 14
形式電荷: 0
複雑度: 213

物理化学的性質

沸点: 307.9 · 307.9±22.0 °C(Predicted)
比重(密度): 1.385 · 1.385±0.06 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
外見: solid
酸解離定数(Pka): -1.22 · -1.22±0.10(Predicted)
色: White

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；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.