5-(2-Bromoacetyl)-2-hydroxybenzaldehyde - ≥96% , CAS No.115787-50-3

CAS: 115787-50-3 Cat. No.: B189833 Formula: C₉H₇BrO₃ Molecular Weight: 243.05 EC Number: 884-414-4

GRADE & PURITY ≥96%

Synonyms

LPSGRBXPXIPMPF-UHFFFAOYSA-N | MFCD09833486 | AMY7399 | 5-(Bromoacetyl)salicylaldehyde | DTXSID80449317 | 5-(2-Bromoacetyl)-2-hydroxybenzaldehyde;5-(2-bromoacetyl)-2-hydroxybenzaldehyde | Bromoacetyl)-2-hydroxybenzaldehyde | 5-(2-Bromoacetyl)-2-hydroxybenz

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

LPSGRBXPXIPMPF-UHFFFAOYSA-N | MFCD09833486 | AMY7399 | 5-(Bromoacetyl)salicylaldehyde | DTXSID80449317 | 5-(2-Bromoacetyl)-2-hydroxybenzaldehyde;5-(2-bromoacetyl)-2-hydroxybenzaldehyde | Bromoacetyl)-2-hydroxybenzaldehyde | 5-(2-Bromoacetyl)-2-hydroxybenz

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

Pubchem Sid

504765771

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504765771

Canonical Smiles

C1=CC(=C(C=C1C(=O)CBr)C=O)O

IUPAC Name

5-(2-bromoacetyl)-2-hydroxybenzaldehyde

InChIKey

LPSGRBXPXIPMPF-UHFFFAOYSA-N

INCHI

1S/C9H7BrO3/c10-4-9(13)6-1-2-8(12)7(3-6)5-11/h1-3,5,12H,4H2

Isomeric SMILES

C1=CC(=C(C=C1C(=O)CBr)C=O)O

Molecular Weight

243.05

Reaxy-Rn

4992391

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4992391&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: Hydroxybenzaldehydes Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Hydroxybenzaldehyde - Benzaldehyde - Benzoyl - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Vinylogous acid - Hydrocarbon derivative - Organobromide - Organohalogen compound - Organic oxide - Aldehyde - 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

• Molecular Weight: 243.050 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 241.958 Da
• Monoisotopic Mass: 241.958 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 205.000
• 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 ≥96% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 115787-50-3, the molecular formula is C9H7BrO3, and the molecular weight is 243.05 g/mol. InChIKey LPSGRBXPXIPMPF-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.