4-ブロモ安息香酸tert-ブチル

Tert-butyl 4-bromobenzoate

HCID 11334366CAS 59247-47-1

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)cc1
InChIKey: BFJJYXUCGYOXDM-UHFFFAOYSA-N
分子式: C11H13BrO2
平均分子量: 257.12 g/mol
単同位体質量: 256.00989176

名称と識別子

優先名称: Tert-butyl 4-bromobenzoate
IUPAC: tert-butyl 4-bromobenzoate
現地名: 4-ブロモ安息香酸tert-ブチル
英語名: tert-Butyl-4-bromobenzoate
分子式: C11H13BrO2
分子量: 257.12

名称と別名

Tert-butyl 4-bromobenzoate59247-47-1DTXSID20462722RefChem:893990DTXCID10413541676-369-2TERT-BUTYL-4-BROMOBENZOATETert-butyl4-bromobenzoateMFCD00093266Benzoic acid, 4-bromo-, 1,1-dimethylethyl estert-butyl 4-bromobenzoate4-BROMO-BENZOIC ACID TERT-BUTYL ESTER

名称をさらに表示

4-ブロモ安息香酸tert-ブチル4-ブロモ安息香酸TERT-ブチル臭化物tert-Butyl p-BroMobenzoateTert-butyl 4-bromobenzoate?New4-BroMobenzoic Acid 1,1-DiMethylethyl Ester

tert.-butyl 4-bromobenzoate4-bromo benzoic acid tert-butyl esterSY0363894-Bromobenzoic Acid tert-Butyl Estert-butyl p-bromobenzoateFT-0602448tert-Butyl-4-bromo-benzoateSCHEMBL277667

データベース識別子

CAS: 59247-47-1
PubChem CID: 11334366
DTXSID: DTXSID20462722
EC Number: 676-369-2
Nikkaji: J397.264J

物性

構造計算による物性

XLogP: 3.5
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 14
形式電荷: 0
複雑度: 200

物理化学的性質

沸点: 91 · 91-92 °C(Press: 1.2 Torr)
比重(密度): 1.331 · 1.331±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: liquid
色: Colourless to light yellow
InChI: InChI=1S/C11H13BrO2/c1-11(2,3)14-10(13)8-4-6-9(12)7-5-8/h4-7H,1-3H3
InChIKey: BFJJYXUCGYOXDM-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C1=CC=C(Br)C=C1

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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

hs_code: 2916399090

化学と産業

応用分野

使用4-bromo substituted benzoic acid derivative, tert-Butyl-4-broMobenzoate can be used as a building block for the synthesis of various biologically active compounds.