4-Bromophenacyl bromide (HCID 7454)

名称と識別子

優先名称: 4-Bromophenacyl bromide
IUPAC: 2-bromo-1-(4-bromophenyl)ethanone
現地名: 4-ブロモフェナシルブロミド
英語名: 2,4'-Dibromoacetophenone
分子式: C8H6Br2O
分子量: 277.94

名称と別名

2,4'-Dibromoacetophenone99-73-04-Bromophenacyl bromidep-Bromophenacyl bromideEthanone, 2-bromo-1-(4-bromophenyl)-2,4-dibromoacetophenoneParabromophenacyl bromidePN0FRW1G4ZDTXSID4059201NSC-6224bromophenacylbromidePBPAB

名称をさらに表示

4-ブロモフェナシルブロミドα,p-ジブロモアセトフェノンp-ブロモフェナシルブロミド2-オキソ-2-(4-ブロモフェニル)-1-ブロモエタン2-ブロモ-1-(4-ブロモフェニル)アセトアルデヒド2-オキソ-2-(p-ブロモフェニル)エチルブロミドα-4-ジブロモアセトフェノン2-ブロモ-1-(4-ブロモフェニル)エタノン2,4'-ジブロモアセトフェノン1-(ブロモアセチル)-4-ブロモベンゼン4-ブロモフェニルカルボニルメチルブロミドα-ブロモ-4'-ブロモアセトフェノン臭化p-ブロモフェナシルα,4'-ジブロモアセトフェノン1-(4-ブロモフェニル)-2-ブロモエタノン4'-ブロモ-α-ブロモアセトフェノン4',ω-ジブロモアセトフェノン4,ω-ジブロモアセトフェノンブロモメチルp-ブロモフェニルケトン2-(4-ブロモフェニル)-2-オキソエチルブロミドPBPBp-bromophenacyl-8AKOS BBS-00000865GSK-3β Inhibitor VII

alpha-para-dibromoacetophenoneRefChem:858009DTXCID4049111202-783-6bromophenacyl bromide2-Bromo-1-(4-bromophenyl)ethanone2-bromo-1-(4-bromophenyl)ethan-1-one2-bromo-1-(4-bromophenyl)-ethanone

データベース識別子

CAS: 99-73-0
PubChem CID: 7454
DTXSID: DTXSID4059201
ChEMBL: CHEMBL142826
UNII: PN0FRW1G4Z
EC Number: 202-783-6
Nikkaji: J3.227A

物性

構造計算による物性

XLogP: 3.2
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 139

実験および物理化学的性質

Physical DescriptionSolid; [Merck Index] Off-white crystalline powder with a pungent odor; [Alfa Aesar MSDS]

物理化学的性質

融点: 108 · 108-110 °C(lit.)
沸点: 1415 °C/760mm · 1415°C/760mm
比重(密度): 1.7855 · 1.7855 (rough estimate)
屈折率: 1.556 · 1.5560 (estimate)
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 5 mg/ml; · DMF: 5 mg/ml; DMSO: 2 mg/ml; Ethanol: 1 mg/ml; PBS (pH 7.2): insol
外見: 結晶性固体
色: やや黄色からベージュ
水溶解度: ジメチルスルホキシド (5mg/ml)、メタノール (20mg/ml)、トルエン、エタノールに可溶。水に溶けません。
Merck: 14 · 14,1427
BRN: 607604 · 607604
安定性: 安定。強塩基、強還元剤、強酸化剤とは相容れない。
InChI: 1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
InChIKey: FKJSFKCZZIXQIP-UHFFFAOYSA-N
SMILES: BrCC(=O)c1ccc(Br)cc1
CAS データベース: 99 · 99-73-0(CAS DataBase Reference)
EPAの化学物質情報: 2 · Ethanone, 2-bromo-1-(4-bromophenyl)- (99-73-0)

化学的性質

化学的特性2,4'-Dibromoacetophenone is off-white crystals or powder

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory.；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.

危険有害性情報

Regulatory Information · 2 件

Chemical: Ethanone, 2-bromo-1-(4-bromophenyl)-

2,4'-Dibromoacetophenone: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See alpha-Chloroacetophenone.

Hazard Classes and CategoriesSkin Corr. 1C (100%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.；Lacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.；Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors.

法規制情報

Regulatory Information · 2 件

Chemical: Ethanone, 2-bromo-1-(4-bromophenyl)-

2,4'-Dibromoacetophenone: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F: 19-21
wgk: 2
tsca: TSCA listed
rtecs: AM6950000
ridadr: UN 3261 8/PG 2
hs_code: 29147090
risk_code: 34
化審法: (3)-2935
hazard_code: C
hazard_note: Corrosive/Lachrymatory
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Miscellaneous agents found useful in the symptomatic treatment of diarrhea. They have no effect on the agent(s) that cause diarrhea, but merely alleviate the condition.

Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.

用途と製造

UsesUsed to identify carboxylic acids; [Merck Index] Phospholipidase A(2) inhibitor. [ChemIDplus]

General Manufacturing InformationEthanone, 2-bromo-1-(4-bromophenyl)-: ACTIVE

応用分野 · 2 件

使用2,4'-Dibromoacetophenone is used as a reagent for analysis of fatty acids by HPLC as 4-bromophenacyl esters, for use in the protection of phenols and carboxylic acids. It undergoes condensation reactions with aldehydes in the presence of SnCl2 or SmI3 to afford α,β-unsaturated ketones. It is also useful in the esterification of carboxylic acids.

一般的な説明A phenyl α-bromomethyl ketone compound that acts as a cell-permeable, and non-ATP competitive inhibitor of GSK-3β (IC50 = 0.5 μM). This reactive alkylating agent is selective towards GSK-3β and does not affect PKA activity even at concentrations as high as 100 μM.