3'-Methoxyphenacyl Bromide [for HPLC Labeling] - ≥99%(T) , CAS No.5000-65-7

CAS: 5000-65-7 Cat. No.: M158511 Molecular Weight: 229.07 Beilstein Registry Number: 8(4)337 EC Number: 225-666-1

GRADE & PURITY ≥99%(T)

Synonyms

M0815 | AM20060641 | FT-0611417 | 3-Methoxyphenacyl bromide | CQB4BZ4WTK | 2-Bromo-1-(3-methoxyphenyl)ethanone | 2-bromo-1-(3-methoxy-phenyl)ethanone | 2-bromo-1-(3-methoxy-phenyl)-ethanone | 2-Bromo-1-(3-methoxyphenyl)-ethanone | alpha-Bromo-m-methoxyace

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

M0815 | AM20060641 | FT-0611417 | 3-Methoxyphenacyl bromide | CQB4BZ4WTK | 2-Bromo-1-(3-methoxyphenyl)ethanone | 2-bromo-1-(3-methoxy-phenyl)ethanone | 2-bromo-1-(3-methoxy-phenyl)-ethanone | 2-Bromo-1-(3-methoxyphenyl)-ethanone | alpha-Bromo-m-methoxyace

Specifications & Purity

≥99%(T)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%(T)

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)C(=O)CBr
• IUPAC Name: 2-bromo-1-(3-methoxyphenyl)ethanone
• InChIKey: IOOHBIFQNQQUFI-UHFFFAOYSA-N
• INCHI: 1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3
• Isomeric SMILES: COC1=CC=CC(=C1)C(=O)CBr
• WGK Germany: 3
• UN Number: 3261
• Packing Group: II
• Molecular Weight: 229.07
• Beilstein: 8(4)337
• Reaxy-Rn: 510128
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=510128&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: Phenoxy compounds Methoxybenzenes Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Phenoxy compound - Anisole - Methoxybenzene - Aryl alkyl ketone - Phenol ether - Benzoyl - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - Ether - Organic oxide - Organohalogen compound - Organobromide - Hydrocarbon derivative - Alkyl halide - Alkyl bromide - 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

• Sensitivity: Air Sensitive,Hygroscopic,Heat Sensitive
• Melt Point(°C): 60-62°C
• Molecular Weight: 229.070 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 227.979 Da
• Monoisotopic Mass: 227.979 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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. Luyao Ma, Fangjun Yu, Di He, Lianxia Guo, Yu Yang, Wangchun Li, Tianpeng Zhang.  (2023)  Role of circadian clock in the chronoefficacy and chronotoxicity of clopidogrel.  BRITISH JOURNAL OF PHARMACOLOGY,      [PMID:37403641] [10.1111/bph.16188]