4'-Bromoacetophenone - ≥98% , CAS No.99-90-1

CAS: 99-90-1 Cat. No.: B106981 Molecular Weight: 199.04 Beilstein Registry Number: 386015 EC Number: 202-799-3

GRADE & PURITY ≥98%

Synonyms

1-(4-Bromophenyl)ethanone | 1-(4-BROMO-PHENYL)-ETHANONE | 1-(4-bromophenyl)-ethanone | DTXSID4059203 | para-bromoacetophenone | 1-(4-Bromophenyl)ethanone; 1-Acetyl-4-bromobenzene; p-Bromoacetophenone;4'-Bromoacetophenone | AKOS000119010 | W-100010 | 4-BRO

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-(4-Bromophenyl)ethanone | 1-(4-BROMO-PHENYL)-ETHANONE | 1-(4-bromophenyl)-ethanone | DTXSID4059203 | para-bromoacetophenone | 1-(4-Bromophenyl)ethanone; 1-Acetyl-4-bromobenzene; p-Bromoacetophenone;4'-Bromoacetophenone | AKOS000119010 | W-100010 | 4-BRO

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180445
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180445
• Canonical Smiles: CC(=O)C1=CC=C(C=C1)Br
• IUPAC Name: 1-(4-bromophenyl)ethanone
• InChIKey: WYECURVXVYPVAT-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
• Isomeric SMILES: CC(=O)C1=CC=C(C=C1)Br
• WGK Germany: 3
• Molecular Weight: 199.04
• Beilstein: 386015
• Reaxy-Rn: 386015
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386015&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Halobenzene - Bromobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

HepG2 (196354 Activities)

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Associated Targets(non-human)

Spinacia oleracea (250 Activities)

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Lactuca sativa (1092 Activities)

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Akr1c9 3-alpha-hydroxysteroid dehydrogenase (27 Activities)

Discover Target: Akr1c9

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Trifolium pratense (73 Activities)

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Physalis ixocarpa (96 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Chloroform. Insoluble in water.
• Flash Point(°F): 235.4 °F
• Flash Point(°C): >110℃
• Boil Point(°C): 255.5°C
• Melt Point(°C): 51°C
• Molecular Weight: 199.040 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 197.968 Da
• Monoisotopic Mass: 197.968 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 125.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Qiuyu Lin, Luyun Xue, Jiannan Sun, Yuanchao Wang, Heyong Cheng.  (2022)  Suzuki C–C Coupling in Paper Spray Ionization: Microsynthesis of Biaryls and High-Sensitivity MS Detection of Aryl Bromides.  JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY,      [PMID:36074999] [10.1021/jasms.2c00192]

2. Xinying Duan, Li Zhang, Hongyan Si, Jie Song, Peng Wang, Shangxing Chen, Hai Luo, Xiaoping Rao, Zongde Wang, Shengliang Liao.  (2022)  Synthesis, Antifungal Activity, Cytotoxicity and QSAR Study of Camphor Derivatives.  Journal of Fungi,  8  (8): (762).  [PMID:35893130] [10.3390/jof8080762]

3. Weitao Gong, Kaixun Dong, Lu Liu, Mehdi Hassan, Guiling Ning.  (2021)  β-Diketone boron difluoride dye-functionalized conjugated microporous polymers for efficient aerobic oxidative photocatalysis.  Catalysis Science & Technology,  11  (11): (3905-3913).  [PMID:] [10.1039/D1CY00384D]

4. Zhang Xu, Ye Qingqing, Fan Yingtao, Hu Xiaoyu, Shen Yingzhong.  (2020)  Synthesis and characterization of novel phosphorescent host materials based on triphenylpyridine derivatives.  CHEMICAL PAPERS,  74  (7): (2145-2152).  [PMID:] [10.1007/s11696-020-01063-y]

5. Weinan Gong, Bin Xu, Xiaoshuang Yin, Ying Liu, Yun Chen, Wenzhong Yang.  (2019)  Halogen-substituted thiazole derivatives as corrosion inhibitors for mild steel in 0.5 M sulfuric acid at high temperature.  Journal of the Taiwan Institute of Chemical Engineers,      [PMID:] [10.1016/j.jtice.2019.02.018]

6. Qinrui Fu, Yuan Meng, Zilin Fang, Quanqin Hu, Liang Xu, Wenhua Gao, Xiaochun Huang, Qiao Xue, Ya-Ping Sun, Fushen Lu.  (2017)  Boron Nitride Nanosheet-Anchored Pd–Fe Core–Shell Nanoparticles as Highly Efficient Catalysts for Suzuki–Miyaura Coupling Reactions.  ACS Applied Materials & Interfaces,      [PMID:28051299] [10.1021/acsami.6b13570]

7. Zeng Yan, Wang Yanhua, Xu Yicheng, Song Ying, Jiang Jingyang, Jin Zilin.  (2012)  Pd Nanoparticles in the Thermoregulated Ionic Liquid and Organic Biphasic System: An Efficient and Recyclable Catalyst for Heck Reaction.  CATALYSIS LETTERS,  143  (2): (200-205).  [PMID:] [10.1007/s10562-012-0919-9]

8. Haitao Liao, Qingxuan Meng, Yuhao Li, Senqiang Zhu, Rui Liu, Hongjun Zhu.  (2025)  Near-infrared Aza-BODIPY nanoparticles based on D-A-D structure for bioimaging.  Journal of Innovative Optical Health Sciences,      [PMID:] [10.1142/S1793545825410032]