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

CAS: 2973-76-4 Cat. No.: B299031 分子式: C₈H₇BrO₃ 分子量: 231.04 EC番号: 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

概要

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

同義語

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

仕様と純度

≥95%

保管条件

Room temperature

入荷

Normal

純度

≥95%

名前と識別子

• パブケム・シド: 504752866
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504752866
• カノニカル・スマイル: 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
• 異性体SMILES: COC1=C(C(=CC(=C1)C=O)Br)O
• 分子量: 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
    • 分類 Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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作用メカニズム

化学的性質と物理的性質

• 感度: Air and Light Sensitive
• 融点（°C）: 161°C
• 分子量: 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

よくある質問

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 2973-76-4, the molecular formula is C8H7BrO3, and the molecular weight is 231.04 g/mol. InChIKey KLSHZDPXXKAHIJ-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.