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2-Bromoacetophenone is a brominated acetophenone derivative, characterized by the presence of a bromine atom attached to a benzene ring with an acetone functional group. It is known for its ability to completely and irreversibly inactivate human liver aldehyde dehydrogenase (EC 1.2.1.3) isoenzymes E1 and E2. Additionally, 2-Bromoacetophenone and its derivatives exhibit inhibitory activity against neutral protein tyrosine phosphatases.

70-11-1

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70-11-1 Hazards Identification

Pictogram(s):

Signal:

Danger

GHS Hazard Statements:

H301 (20.97%): Toxic if swallowed [Danger Acute toxicity, oral]
H311 (17.74%): Toxic in contact with skin [Danger Acute toxicity, dermal]
H314 (74.19%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H315 (25.81%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (25.81%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H330 (19.35%): Fatal if inhaled [Danger Acute toxicity, inhalation]
H335 (24.19%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statement Codes:

P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P363, P403+P233, P405, and P501

Hazard Classes and Categories:

Acute Tox. 3 (20.97%)
Acute Tox. 3 (17.74%)
Skin Corr. 1B (74.19%)
Skin Irrit. 2 (25.81%)
Eye Irrit. 2 (25.81%)
Acute Tox. 2 (19.35%)
STOT SE 3 (24.19%)

Hazards Summary:

A lachrymator; A severe skin, eye, and mucous membrane irritant; [Merck Index] Slowly reacts with moisture producing hydrogen bromide; A lachrymator; Toxic by ingestion, inhalation, and skin absorption; [CAMEO] Causes burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Aldrich MSDS] See alpha-Chloroacetophenone.

70-11-1 Usage

Uses

Used in Pharmaceutical Industry:
2-Bromoacetophenone is used as a research chemical and pharmaceutical intermediate for the development of drugs targeting human liver aldehyde dehydrogenase isoenzymes E1 and E2. Its irreversible inactivation property makes it a valuable tool in studying enzyme function and potential therapeutic applications.
Used in Chemical Synthesis:
2-Bromoacetophenone is used in the preparation of crystalline esters from acids. Its reactivity and functional group make it a versatile building block for the synthesis of various organic compounds, particularly in the field of organic chemistry.
Used in Enzyme Inhibition Studies:
2-Bromoacetophenone is employed as an inhibitor of neutral protein tyrosine phosphatases, which are important enzymes involved in cellular signaling pathways. Its inhibitory activity is useful in understanding the role of these enzymes in various biological processes and may lead to the development of targeted therapies for related diseases.

Synthesis Reference(s)

Journal of the American Chemical Society, 76, p. 5796, 1954 DOI: 10.1021/ja01651a061Organic Syntheses, Coll. Vol. 2, p. 480, 1943Synthetic Communications, 22, p. 1923, 1992 DOI: 10.1080/00397919208021322

Air & Water Reactions

Reacts slowly with moisture in air to form hydrogen bromide.

Reactivity Profile

2-Bromoacetophenone reacts slowly with metals causing mild corrosion.

Health Hazard

TOXIC; inhalation, ingestion or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.

Fire Hazard

Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors and sewers explosion hazards. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form.

Purification Methods

Crystallise the bromide from EtOH, MeOH or pet ether (b 80-100o). [Tanner J Org Chem 52 2142 1987, Beilstein 7 IV 649.]

Check Digit Verification of cas no

The CAS Registry Mumber 70-11-1 includes 5 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 2 digits, 7 and 0 respectively; the second part has 2 digits, 1 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 70-11:
(4*7)+(3*0)+(2*1)+(1*1)=31
31 % 10 = 1
So 70-11-1 is a valid CAS Registry Number.
InChI:InChI=1/C8H7BrO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6H2

70-11-1 Well-known Company Product Price

  • Brand
  • (Code)Product description
  • CAS number
  • Packaging
  • Price
  • Detail
  • TCI America

  • (P1782)  Phenacyl Bromide  >97.0%(GC)(T)

  • 70-11-1

  • 25g

  • 280.00CNY

  • Detail
  • TCI America

  • (P1782)  Phenacyl Bromide  >97.0%(GC)(T)

  • 70-11-1

  • 500g

  • 2,390.00CNY

  • Detail
  • Alfa Aesar

  • (A15576)  2-Bromoacetophenone, 98%   

  • 70-11-1

  • 25g

  • 284.0CNY

  • Detail
  • Alfa Aesar

  • (A15576)  2-Bromoacetophenone, 98%   

  • 70-11-1

  • 100g

  • 490.0CNY

  • Detail
  • Alfa Aesar

  • (A15576)  2-Bromoacetophenone, 98%   

  • 70-11-1

  • 500g

  • 2021.0CNY

  • Detail
  • Sigma-Aldrich

  • (77450)  2-Bromoacetophenone  for GC derivatization, ≥99.0%

  • 70-11-1

  • 77450-10G

  • 599.04CNY

  • Detail
  • Sigma-Aldrich

  • (77450)  2-Bromoacetophenone  for GC derivatization, ≥99.0%

  • 70-11-1

  • 77450-50G

  • 2,350.53CNY

  • Detail

70-11-1SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name phenacyl bromide

1.2 Other means of identification

Product number -
Other names 2-bromo-1-phenylethanone

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:70-11-1 SDS

70-11-1Relevant academic research and scientific papers

Simultaneous multistep synthesis using polymeric reagents

Parlow, John J.

, p. 1395 - 1396 (1995)

A synthesis was accomplished involving three transformations using three different polymeric reagents simultaneously in one reaction vessel to afford 2-[[4-chloro-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]-1-pheny lethanone (4).

Visible light-mediated, high-efficiency oxidation of benzyl to acetophenone catalyzed by fluorescein

Geng, Haoxing,Liu, Xin,Zhu, Qing

supporting information, (2021/12/20)

An environmentally friendly aerobic oxidation of benzyl C(sp3)-H bonds to ketones via selective oxidation catalysis was developed. Fluorescein is an efficient photocatalyst with excellent chemical selectivity. The reaction has a wide substrate scope, and a successful gram-scale experiment demonstrated its potential industrial utility.

A General Method for the Dibromination of Vicinal sp3C-H Bonds Exploiting Weak Solvent-Substrate Noncovalent Interactions

Qi, Zaojuan,Li, Weihe,Niu, Yanning,Benassi, Enrico,Qian, Bo

, p. 2399 - 2404 (2021/03/03)

A general procedure of 1,2-dibromination of vicinal sp3 C-H bonds of arylethanes using N-bromosuccinimide as the bromide reagent without an external initiator has been established. The modulation of the strength of the intermolecular noncovalent interactions between the solvent and arylethane ethanes, quantitatively evaluated via quantum chemical calculations, allows us to circumvent the fact that arylethane ethane cannot be dibrominated through traditional methods. The mechanism was explored by both experiments and quantum chemical calculations, revealing a radical chain with HAA process.

1,3-Dibromo-5,5-dimethylhydantoin (DBH)/DMSO mediated oxidative difunctionalization of styrenes: Microfluidic synthesis of pentafluorophenoxy ketone

Xu, Jia,Hua, Jiawei,Bian, Mixue,Li, Yuguang,He, Wei,Yang, Zhao,Liu, Chengkou,Fang, Zheng,Guo, Kai

, (2021/02/27)

A practical and mild synthesis of pentafluorophenoxy ketone in a continuous flow microfluidic reactor has been developed through 1,3-Dibromo-5,5-dimethylhydantoin (DBH)/DMSO mediated oxidative coupling of styrenes with pentafluorophenol. Moreover, a series of pentafluorophenoxy ketone products were provided in moderate to good yields under metal-free conditions. A magnifying continuous flow system was erected to verify the appliance of this method.

A practical synthesis of α-bromo/iodo/chloroketones from olefins under visible-light irradiation conditions

Wang, Zhihui,Wang, Lei,Wang, Zhiming,Li, Pinhua,Zhang, Yicheng

supporting information, p. 429 - 432 (2020/02/29)

A practical synthesis of α-bromo/iodo/chloroketones from olefins under visible-light irradiation conditions has been developed. In the presence of PhI(OAc)2 as promoter and under ambient conditions, the reactions of styrenes and triiodomethane undergo the transformation smoothly to deliver the corresponding α-iodoketones without additional photocatalyst in good yields under sunlight irradiation. Meanwhile, the reactions of styrenes with tribromomethane and trichloromethane generate the desired α-bromoketones and α-chloroketones in high yields by using Ru(bpy)3Cl2 as a photocatalyst under blue LED (450–455 nm) irradiation.

An efficient and practical aerobic oxidation of benzylic methylenes by recyclable: N -hydroxyimide

Wang, Jian,Zhang, Cheng,Ye, Xiao-Qing,Du, Wenting,Zeng, Shenxin,Xu, Jian-Hong,Yin, Hong

, p. 3003 - 3011 (2021/01/28)

An efficient and practical benzylic aerobic oxidation catalyzed by cheap and simple N-hydroxyimide organocatalyst has been achieved with high yields and broad substrate scope. The organocatalyst used can be recycled and reused by simple workup and only minute amount (1 mol% in most cases) of simple iron salt is used as promoter. Phenyl substrates with mild and strong electron-withdrawing group could also be oxygenated in high yields as well as other benzylic methylenes. Influence of substituents, gram-scale application, catalysts decay and general mechanism of this methodology has also been discussed. This journal is

HCl-Catalyzed Aerobic Oxidation of Alkylarenes to Carbonyls

Ding, Ling,Liu, Yuxiu,Niu, Kaikai,Shi, Xiaodi,Song, Hongjian,Wang, Qingmin

, (2021/12/13)

The construction of C?O bonds through C?H bond functionalization remains fundamentally challenging. Here, a practical chlorine radical-mediated aerobic oxidation of alkylarenes to carbonyls was developed. This protocol employed commercially available HCl as a hydrogen atom transfer (HAT) reagent and air as a sustainable oxidant. In addition, this process exhibited excellent functional group tolerance and a broad substrate scope without the requirement for external metal and oxidants. The mechanistic hypothesis was supported by radical trapping, 18O labeling, and control experiments.

Visible-light photocatalytic selective oxidation of C(sp3)-H bonds by anion-cation dual-metal-site nanoscale localized carbon nitride

Duan, Limei,Li, Peihe,Li, Wanfei,Liu, Jinghai,Liu, Ying,Liu, Zhifei,Lu, Ye,Sarina, Sarina,Wang, Jinghui,Wang, Yin,Wang, Yingying,Zhu, Huaiyong

, p. 4429 - 4438 (2021/07/12)

Selective oxidation of C(sp3)-H bonds to carbonyl groups by abstracting H with a photoinduced highly active oxygen radical is an effective method used to give high value products. Here, we report a heterogeneous photocatalytic alkanes C-H bonds oxidation method under the irradiation of visible light (λ= 425 nm) at ambient temperature using an anion-cation dual-metal-site modulated carbon nitride. The optimized cation (C) of Fe3+or Ni2+, with an anion (A) of phosphotungstate (PW123?) constitutes the nanoscale dual-metal-site (DMS). With a Fe-PW12dual-metal-site as a model (FePW), we demonstrate a A-C DMS nanoscale localized carbon nitride (A-C/g-C3N4) exhibiting a highly enhanced photocatalytic activity with a high product yield (86% conversion), selectivity (up to 99%), and a wide functional group tolerance (52 examples). The carbon nitride performs the roles of both the visible light response, and improves the selectivity for the oxidation of C(sp3)-H bonds to carbonyl groups, along with the function of A-C DMS in promoting product yield. Mechanistic studies indicate that this reaction follows a radical pathway catalyzed by a photogenerated electron and hole on A-C/g-C3N4that is mediated by thetBuO˙ andtBuOO˙ radicals. Notably, a 10 g scale reaction was successfully achieved for alkane photocatalytic oxidation to the corresponding product with a good yield (80% conversion), and high selectivity (95%) under natural sunlight at ambient temperature. In addition, this A-C/g-C3N4photocatalyst is highly robust and can be reused at least six times and the activity is maintained.

Thiazole ring-containing amide compounds as well as preparation method and application thereof

-

Paragraph 0044; 0051; 0103; 0106; 0185; 0190; 0255; 0260, (2021/06/23)

The invention discloses thiazole ring-containing amide compounds as well as a preparation method and application thereof, and belongs to the field of chemical technologies and pesticides. According to the present invention, p-phenylenediamine is adopted as a raw material to synthesize a series of the thiazole ring-containing amide compounds, and the synthesized thiazole ring-containing amide compounds have good inhibition effects on Xanthomonas oryzae pv.Oryza (Xoo), Xanthomonas oryzae pv.Oryzcola (Xoc) and Xanthomonas axonophora pv.Citri (Xac) in agricultural diseases and insect pests, and can be used for preparing the anti-plant bacterium agent.

Flexible on-site halogenation paired with hydrogenation using halide electrolysis

Shang, Xiao,Liu, Xuan,Sun, Yujie

supporting information, p. 2037 - 2043 (2021/03/26)

Direct electrochemical halogenation has appeared as an appealing approach in synthesizing organic halides in which inexpensive inorganic halide sources are employed and electrical power is the sole driving force. However, the intrinsic characteristics of direct electrochemical halogenation limit its reaction scope. Herein, we report an on-site halogenation strategy utilizing halogen gas produced from halide electrolysis while the halogenation reaction takes place in a reactor spatially isolated from the electrochemical cell. Such a flexible approach is able to successfully halogenate substrates bearing oxidatively labile functionalities, which are challenging for direct electrochemical halogenation. In addition, low-polar organic solvents, redox-active metal catalysts, and variable temperature conditions, inconvenient for direct electrochemical reactions, could be readily employed for our on-site halogenation. Hence, a wide range of substrates including arenes, heteroarenes, alkenes, alkynes, and ketones all exhibit excellent halogenation yields. Moreover, the simultaneously generated H2at the cathode during halide electrolysis can also be utilized for on-site hydrogenation. Such a strategy of paired halogenation/hydrogenation maximizes the atom economy and energy efficiency of halide electrolysis. Taking advantage of the on-site production of halogen and H2gases using portable halide electrolysis but not being suffered from electrolyte separation and restricted reaction conditions, our approach of flexible halogenation coupled with hydrogenation enables green and scalable synthesis of organic halides and value-added products.

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