tert-Butyl 4-bromobutanoate

HCID 2757253CAS 110611-91-1

基本情報

標準SMILES: CC(C)(C)OC(=O)CCCBr
InChIKey: HJEZRYIJNHAIGY-UHFFFAOYSA-N
分子式: C8H15BrO2
平均分子量: 223.11 g/mol
単同位体質量: 222.02554182

名称と識別子

優先名称: tert-Butyl 4-bromobutanoate
IUPAC: tert-butyl 4-bromobutanoate
英語名: tert-Butyl 4-bromobutanoate
分子式: C71H110NO15P
分子量: 1248.63

名称と別名

tert-butyl 4-bromobutanoate4-bromobutyric acid-t-butyl esterDTXSID30911796RefChem:893991DTXCID701340828600-981-0692-867-2110661-91-1110611-91-1t-butyl 4-bromobutanoatet-Butyl 4-bromobutyratetert-butyl 4-bromobutyrate

名称をさらに表示

TERT-BUTYL -4-BROMOBUTYRATEtert-Butyl 4-bromobutanoate 97%REF DUPL: t-Butyl 4-bromobutyrate(S)Phenylmethyl 2-deoxy-2-1-oxo-3-(1-oxotetradecycloxy)tetradecylamino-beta-D-glucopyranoside 4-(diphenyl phosphate) 6-(hydrogen succinate) 3-tetradecanoate(S)-phenylmethyl 2-deoxy-2-[[1-oxo-3-[(1-oxotetradecyl)oxy]tetradecyl]amino]-β-D-Glucopyranoside 4-(diphenyl phosphate) 6-(hydrogen butanedioate) 3-tetradecanoate

Elagolix Impurity 6MFCD02179416tert-butyl4-bromobutanoate4-Bromo-butyric acid tert-butyl ester4-bromobutyric acid t-butyl estert-butyl-4-bromobutyrate4-bromobutanoic acid tert-butyl esterButanoic acid, 4-bromo-, 1,1-dimethylethyl ester

データベース識別子

CAS: 110611-91-1、110661-91-1
PubChem CID: 2757253
DTXSID: DTXSID30911796
EC Number: 600-981-0、692-867-2
Nikkaji: J2.668.993G

物性

構造計算による物性

XLogP: 2.2
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: 5
重原子数: 11
形式電荷: 0
複雑度: 127

物理化学的性質

沸点: 1087.5 · 1087.5±65.0 °C(Predicted)
比重(密度): 1.13 · 1.13±0.1 g/cm3(Predicted)
貯蔵温度: Refrigerator, under inert atmosphere
溶解性: クロロホルム、ヘキサン
酸解離定数(Pka): 4.39 · 4.39±0.17(Predicted)
外見: 油
色: 無色透明
InChI: InChI=1S/C8H15BrO2/c1-8(2,3)11-7(10)5-4-6-9/h4-6H2,1-3H3
InChIKey: HJEZRYIJNHAIGY-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CCCBr
CAS データベース: 110611 · 110611-91-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H315 (75%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]