3-Ethoxy-4-hydroxyphenylacetonitrile - ≥98% , CAS No.205748-01-2

CAS: 205748-01-2 Cat. No.: E1359091 Fórmula: C₁₀H₁₁NO₂ Peso molecular: 177.2 PubChem CID: 590922

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CCOC1=C(C=CC(=C1)CC#N)O

IUPAC Name

2-(3-ethoxy-4-hydroxyphenyl)acetonitrile

InChIKey

BGCWVBVMOUDBJE-UHFFFAOYSA-N

INCHI

1S/C10H11NO2/c1-2-13-10-7-8(5-6-11)3-4-9(10)12/h3-4,7,12H,2,5H2,1H3

SMILES isoméricas

CCOC1=C(C=CC(=C1)CC#N)O

PubChem CID

590922

Peso molecular

177.2

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Phenoxy compounds Phenol ethers Alkyl aryl ethers 1-hydroxy-2-unsubstituted benzenoids Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Phenoxy compound - Phenol ether - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Ether - Carbonitrile - Nitrile - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 92-94°
• Peso molecular: 177.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 196.000
• 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 ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 205748-01-2, the molecular formula is C10H11NO2, and the molecular weight is 177.2 g/mol. InChIKey BGCWVBVMOUDBJE-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.