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

CAS: 99-90-1 Cat. No.: B106981 Formula: C₈H₇BrO 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 99-90-1, the molecular formula is C8H7BrO, and the molecular weight is 199.04 g/mol. InChIKey WYECURVXVYPVAT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.