4-(Methylthio)benzaldehyde - ≥95% , CAS No.3446-89-7

CAS: 3446-89-7 Cat. No.: P133663 Fórmula: C₈H₈OS Peso molecular: 152.21 Beilstein Registry Number: 8(1)533 Número CE: 222-365-7 PubChem CID: 76985

GRADE & PURITY ≥95%

Synonyms

1TVQ11BIY8 | CAS-3446-89-7 | Quinoline, 4-amino- | 4-(Methylsulfanyl)benzaldehyde | EN300-20437 | UNII-1TVQ11BIY8 | J-019619 | PS-3197 | InChI=1/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 | BB 0322721 | M0739 | HMS3039L09 | Acetylphenylglycin | EINECS 222-3

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

1TVQ11BIY8 | CAS-3446-89-7 | Quinoline, 4-amino- | 4-(Methylsulfanyl)benzaldehyde | EN300-20437 | UNII-1TVQ11BIY8 | J-019619 | PS-3197 | InChI=1/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3 | BB 0322721 | M0739 | HMS3039L09 | Acetylphenylglycin | EINECS 222-3

Especificações e pureza

≥95%

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Pureza

≥95%

Nomes e identificadores

Pubchem Sid

504755129

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755129

Sorrisos canónicos

CSC1=CC=C(C=C1)C=O

IUPAC Name

4-methylsulfanylbenzaldehyde

InChIKey

QRVYABWJVXXOTN-UHFFFAOYSA-N

INCHI

1S/C8H8OS/c1-10-8-4-2-7(6-9)3-5-8/h2-6H,1H3

SMILES isoméricas

CSC1=CC=C(C=C1)C=O

WGK Alemanha

3

PubChem CID

76985

Peso molecular

152.21

Beilstein

8(1)533

Reaxy-Rn

636158

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Thiophenol ethers Benzaldehydes Alkylarylthioethers Sulfenyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aryl thioether - Thiophenol ether - Benzoyl - Benzaldehyde - Alkylarylthioether - Aryl-aldehyde - Sulfenyl compound - Thioether - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organosulfur compound - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Alvos associados (humanos)

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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

Alvos associados (não humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Not miscible in water.
• Sensibilidade: Moisture and Air sensitive.
• Índice de refração: 1.65
• Ponto de inflamação (°F): 230 °F
• Ponto de inflamação (°C): 110 °C
• Ponto de ebulição (°C): 153 °C/17 mmHg
• Peso molecular: 152.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 152.03 Da
• Monoisotopic Mass: 152.03 Da
• Topological Polar Surface Area: 42.400 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 106.000
• 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

Perguntas frequentes

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 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 3446-89-7, the molecular formula is C8H8OS, and the molecular weight is 152.21 g/mol. InChIKey QRVYABWJVXXOTN-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.