5-Bromovanillin - ≥95% , CAS No.2973-76-4

CAS: 2973-76-4 Cat. No.: B299031 Molecular Weight: 231.04 EC Number: 221-016-6

GRADE & PURITY ≥95%

Synonyms

6-BROMO-4-FORMYL-2-METHOXYPHENOL | NSC10073 | NSC-10073 | SCHEMBL565133 | Benzaldehyde, 3-bromo-4-hydroxy-5-methoxy- | MFCD00006940 | AKOS000119561 | Z57313888 | Q21045306 | 5-BROMOVANILLIN | 5-BROMO-3-METHOXY-4-HYDROXYBENZALDEHYDE | InChI=1/C8H7BrO3/c1-1

Storage

Room temperature

Shipped In

Normal

Overview

5-Bromovanillin was used to enrich the metabolically stable anaerobic cultures to study dechlorination of chlorocatechols. It was also used to prepare 2, 5-dihydroxy-4-methoxy-6-bromobenzaldehyde and 5-bromovanillate.

Specifications

Synonyms

6-BROMO-4-FORMYL-2-METHOXYPHENOL | NSC10073 | NSC-10073 | SCHEMBL565133 | Benzaldehyde, 3-bromo-4-hydroxy-5-methoxy- | MFCD00006940 | AKOS000119561 | Z57313888 | Q21045306 | 5-BROMOVANILLIN | 5-BROMO-3-METHOXY-4-HYDROXYBENZALDEHYDE | InChI=1/C8H7BrO3/c1-1

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504752866
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504752866
• Canonical Smiles: COC1=C(C(=CC(=C1)C=O)Br)O
• IUPAC Name: 3-bromo-4-hydroxy-5-methoxybenzaldehyde
• InChIKey: KLSHZDPXXKAHIJ-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
• Isomeric SMILES: COC1=C(C(=CC(=C1)C=O)Br)O
• Molecular Weight: 231.04
• Reaxy-Rn: 2049761
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2049761&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Hydroxybenzaldehydes Phenoxy compounds O-bromophenols Methoxybenzenes Benzoyl derivatives Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Hydroxybenzaldehyde - Anisole - Benzaldehyde - Benzoyl - 2-halophenol - Phenoxy compound - 2-bromophenol - Phenol ether - Methoxybenzene - Halobenzene - Bromobenzene - Alkyl aryl ether - Aryl-aldehyde - Aryl halide - Aryl bromide - Monocyclic benzene moiety - Ether - Organohalogen compound - Aldehyde - Organobromide - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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)

DLD-1 (17511 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air and Light Sensitive
• Melt Point(°C): 161°C
• Molecular Weight: 231.040 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 229.958 Da
• Monoisotopic Mass: 229.958 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 162.000
• 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