3-Hydroxybenzaldehyde - ≥97% , CAS No.100-83-4

CAS: 100-83-4 Cat. No.: H104163 分子式: C₇H₆O₂ 分子量: 122.12 Beilstein Registry Number: 507099 EC番号: 202-892-9

GRADE & PURITY ≥97%

Synonyms

(3-hydroxyphenyl)methanone | 3-hydroxy benzoaldehyde | AI3-12120 | SY001091 | SB40492 | 3-oxidanylbenzaldehyde | Z57772446 | (3-hydroxyphenyl) formaldehyde | P17108 | STK199259 | H0197 | NSC 3504 | FT-0615830 | NSC3504 | NSC-3504 | 3-hydroxylbenzaldehyde

Storage

Room temperature,Argon charged

Shipped In

Normal

概要

application：

3-Hydroxybenzaldehyde can be used as a reactant along with ethyl acetoacetate and thiourea in the synthesis of corresponding dihydropyrimidine-2-thione (monastrol), using Yb(OTf)3 as a catalyst by Biginellicyclocondensation reaction.

It can also be used as a starting material for the synthesis of:

(-)-Quinocarcin, isoxazolo[3,4-e][2,1]benzisoxazole and 3-n-propylphenol.

Oligo-3-hydroxybenzaldehyde (O-3HBA) by oxidative polycondensation.

Specifications

同義語

(3-hydroxyphenyl)methanone | 3-hydroxy benzoaldehyde | AI3-12120 | SY001091 | SB40492 | 3-oxidanylbenzaldehyde | Z57772446 | (3-hydroxyphenyl) formaldehyde | P17108 | STK199259 | H0197 | NSC 3504 | FT-0615830 | NSC3504 | NSC-3504 | 3-hydroxylbenzaldehyde

仕様と純度

≥97%

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥97%

名前と識別子

パブケム・シド

488179488

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488179488

カノニカル・スマイル

C1=CC(=CC(=C1)O)C=O

IUPAC Name

3-hydroxybenzaldehyde

InChIKey

IAVREABSGIHHMO-UHFFFAOYSA-N

INCHI

1S/C7H6O2/c8-5-6-2-1-3-7(9)4-6/h1-5,9H

異性体SMILES

C1=CC(=CC(=C1)O)C=O

WGKドイツ

3

RTECS

CU6450000

分子量

122.12

Beilstein

507099

Reaxy-Rn

507099

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507099&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Aldehydes
          • Level6 Aryl-aldehydes
            • Level7 Benzaldehydes
              • Level8 Hydroxybenzaldehydes

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Aldehydes - Aryl-aldehydes - Benzaldehydes
• Direct Parent: Hydroxybenzaldehydes
• Alternative Parents: Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Hydroxybenzaldehyde - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as hydroxybenzaldehydes. These are organic aromatic compounds containing a benzene ring carrying an aldehyde group and a hydroxyl group.
• External Descriptors: a small molecule

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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MDA-MB-231 (73002 Activities)

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C6 (2371 Activities)

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Soluble in DMSO and Methanol
• 感度: Light & Air Sensitive
• 沸点（°C）: 240°C
• 融点（°C）: 108°C
• 分子量: 122.120 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 122.037 Da
• Monoisotopic Mass: 122.037 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 101.000
• 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

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 100-83-4, the molecular formula is C7H6O2, and the molecular weight is 122.12 g/mol. InChIKey IAVREABSGIHHMO-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.