4'-Bromo-2'-hydroxyacetophenone - ≥95% , CAS No.30186-18-6

CAS: 30186-18-6 Cat. No.: B135067 Molecular Weight: 215.04 EC Number: 835-464-0

GRADE & PURITY ≥95%

Synonyms

Z57790679 | B5382 | DTXSID80444029 | AB15427 | 4'-Bromo-2'-hydroxyacetophenone | 4-Bromo-2-Hydroxyacetophenone | BCP18244 | 1-(4-bromo-2-hydroxyphenyl)-1-ethanone | 1-(4-Bromo-2-hydroxyphenyl)ethan-1-one | LQCMMXGKEGWUIM-UHFFFAOYSA-N | SY026364 | 2-Acetyl

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Product Application：

4'-Bromo-2'-hydroxyacetophenone is used as a pharmaceutical intermediate.

Specifications

Synonyms

Z57790679 | B5382 | DTXSID80444029 | AB15427 | 4'-Bromo-2'-hydroxyacetophenone | 4-Bromo-2-Hydroxyacetophenone | BCP18244 | 1-(4-bromo-2-hydroxyphenyl)-1-ethanone | 1-(4-Bromo-2-hydroxyphenyl)ethan-1-one | LQCMMXGKEGWUIM-UHFFFAOYSA-N | SY026364 | 2-Acetyl

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488196796
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488196796
• Canonical Smiles: CC(=O)C1=C(C=C(C=C1)Br)O
• IUPAC Name: 1-(4-bromo-2-hydroxyphenyl)ethanone
• InChIKey: LQCMMXGKEGWUIM-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO2/c1-5(10)7-3-2-6(9)4-8(7)11/h2-4,11H,1H3
• Isomeric SMILES: CC(=O)C1=C(C=C(C=C1)Br)O
• Molecular Weight: 215.04
• Reaxy-Rn: 2249800
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2249800&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 M-bromophenols Benzoyl derivatives Aryl alkyl ketones Bromobenzenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Vinylogous acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - 3-bromophenol - 3-halophenol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organobromide - Organic oxide - Hydrocarbon derivative - 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

Chemical and Physical Properties

• Solubility: Slightly soluble in water.
• Sensitivity: Air sensitive
• Boil Point(°C): 83°C/7mmHg
• Melt Point(°C): 40 - 44 °C
• Molecular Weight: 215.040 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 213.963 Da
• Monoisotopic Mass: 213.963 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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. Yangmei Wu, Zhiyuan Meng, Fei Zhao, Shifa Wang, Zhonglong Wang, Yiqin Yang.  (2022)  An efficient ethylcellulose fluorescent probe for rapid detection of Fe3+ and its multi-functional applications.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:36041263] [10.1016/j.saa.2022.121767]

2. Yatong Sun, Yanyan Shan, Ning Sun, Zhipeng Li, Xiangwen Wu, Ruifang Guan, Duxia Cao, Songfang Zhao, Xun Zhao.  (2018)  Cyanide and biothiols recognition properties of a coumarin chalcone compound as red fluorescent probe.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:30064116] [10.1016/j.saa.2018.07.071]

3. Huan Huang, Guocheng Zhou, Zhiyuan Meng, Ting Li, Linfeng Sun, Zhonglong Wang, Yiqin Yang.  (2025)  A novel flavonol-based self-assembled sensor with high sensitivity to biogenic amines and application in detection of fish and prawn freshness.  FOOD CONTROL,      [PMID:] [10.1016/j.foodcont.2025.111645]

4. Huan Huang, Zhiyuan Meng, Yangmei Wu, Lingfeng Sun, Ting Li, Zhonglong Wang, Yiqin Yang.  (2025)  A novel fluorescent sensor with dual response to H2S/biothiols from flavonol derivative-grafted ethyl cellulose and its applications.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:41297811] [10.1016/j.ijbiomac.2025.149254]