tert-Butyl bromoacetate (HCID 79177)

名称と識別子

優先名称: tert-Butyl bromoacetate
IUPAC: tert-butyl 2-bromoacetate
現地名: ブロモ酢酸tert-ブチル
英語名: tert-Butyl bromoacetate
分子式: C6H11BrO2
分子量: 195.05

名称と別名

tert-Butyl bromoacetate5292-43-3tert-butyl 2-bromoacetatet-Butyl bromoacetateBromoacetic Acid tert-Butyl EsterAcetic acid, bromo-, 1,1-dimethylethyl estertert-Butylbromoacetatet-butyl 2-bromoacetatebromo-acetic acid tert-butyl esterMFCD00000188Acetic acid, bromo-, tert-butyl esterLY42AF89SN

名称をさらに表示

ブロモ酢酸tert-ブチル2-ブロモ酢酸tert-ブチルtert-ブチル=ブロモアセタートブロモ酢酸=tert-ブチルブロモ酢酸-t-ブチルエステルブロモ酢酸tブチルエステルブロモ酢酸 tert-ブチルブロモ酢酸TERT‐ブチルブロモ酢酸T-ブチルTERT-ブチルブロモアセタートブロモ酢酸tert-ブチル, 98%tertiary butyl bromoacetate1-Butylbromoacetatetert-Butyl Bromoacetert-Butyl bromoacetate2-Methyl-2-propanyl bromoacetate

BrCH2C(O)OC(CH3)31,1-dimethylethyl 2-bromoacetate1,1-Dimethylethyl monobromoacetateAcetic acid, 2-bromo-, 1,1-dimethylethyl esterBromoacetic acid 1,1-dimethylethyl estertert-ButylBromoacetate-13Ct-butylbromoaceatet-butylbromoacteate

データベース識別子

CAS: 5292-43-3
PubChem CID: 79177
DTXSID: DTXSID2063763
UNII: LY42AF89SN
EC Number: 226-133-6
Nikkaji: J254.923I

物性

構造計算による物性

XLogP: 1.9
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: 9
形式電荷: 0
複雑度: 104

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Esters

SpringerMaterials PropertiesChemical shift

Physical DescriptionColorless liquid with a pungent odor; [Alfa Aesar MSDS]

物理化学的性質

融点: 44 · 44-47 °C
沸点: 50 °C10 · 50 °C10 mm Hg(lit.)
比重(密度): 1.338 · 1.338
蒸気圧: 1.62 hPa · 1.62hPa at 25℃
屈折率: 20 · n20/D 1.445(lit.)
闪点: 121 °F · 121 °F
貯蔵温度: 0 · 0-6°C
溶解性: Chloroform, Ethyl Acetate (Slightly)
外見: 液体
比重: 1.333 · 1.333 (20/4℃)
色: 無色透明～黄色
水溶解度: エタノール、クロロホルム、酢酸エチルと混和します。水と混和しない。
BRN: 1753010 · 1753010
InChI: 1S/C6H11BrO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3
InChIKey: BNWCETAHAJSBFG-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)CBr
CAS データベース: 5292 · 5292-43-3(CAS DataBase Reference)
NISTの化学物質情報: 1 · Acetic acid, bromo-, 1,1-dimethylethyl ester(5292-43-3)
EPAの化学物質情報: 1 · Acetic acid, bromo-, 1,1-dimethylethyl ester (5292-43-3)

化学的性質

化学的特性clear colorless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 92 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 22-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/18866

t-Butyl bromoacetate: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Harmful by ingestion; [Alfa Aesar MSDS]

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

F: 19
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29159080
risk_code: 10-36/37/38
消防法: 危-4-2-III
hazard_code: Xi,F
hazard_note: Irritant/Flammable/Lachrymatory
safety_code: 26-24/25-16
hazard_class: 3
packing_group: III
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1B
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationAcetic acid, 2-bromo-, 1,1-dimethylethyl ester: ACTIVE

応用分野 · 3 件

用途試験研究用途に限定。

使用tert-Butyl Bromoacetate is a halogenated t-butyl acetate commonly used as an alkylating agent. tert-Butyl Bromoacetate is used in the synthesis of collagenase inhibitors.

一般的な説明tert-Butyl bromoacetate serves as building blocks during the synthesis of model N-substituted oligoglycines (peptoids) containing an N-linked lactoside side-chain.

調製方法 · 2 件

製造方法Tert-butyl bromoacetate ester was synthesized using bromoacetic acid and isobutylene as raw materials,Amberlyst 15,a strong acidic cation exchange resin,as catalyst,and tert-butanol as modifier.

純化方法Dissolve the ester in Et2O, wash it well with ice cold 10% aqueous K2CO3, dry it over CaCl2, filter and evaporate the Et2O, then fractionate it through a Vigreux column (p 11) in a vacuum. LACHRYMATORY. [Abramovitch et al. J Am Chem Soc 64 2274 1942, Abramovitch & Hauser J Am Chem Soc 65 986 1943, Beilstein 2 III 482.]

上流・下流製品情報

下流製品

Diethylamino-acetic acid (4-アセチルピペラジン-1-イル)酢酸 4-モルホリニル酢酸 1,4,7,10-テトラアザシクロドデカン-1,4,7,10-四酢酸トリ-tert-ブチルシアノ酢酸tert-ブチル trans-3,4-ジフルオロけい皮酸アジド酢酸 tert-Butyl 2-(N-(3-aminobenzyl)-N-methylamino)acetate Zinc, bromo[2-(1,1-dimethylethoxy)-2-oxoethyl]-(S)-4-Boc-morpholine-3-carboxylic acid (2-ピリジル)酢酸 2H-ピリド[3,2-b]-1,4-オキサジン-3(4H)-オン

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爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

ブロモ酢酸tert-ブチル

基本情報