2,3-Dimetoxibenzonitrilo - ≥98% , CAS No.5653-62-3

CAS: 5653-62-3 Cat. No.: D133498 Fórmula: (CH₃O)₂C₆H₃CN Peso molecular: 163.17 Número EC: 227-097-4

GRADE & PURITY ≥98%

Synonyms

Benzonitrile,3-dimethoxy- | DTXSID10205089 | LBXGBNHUNHWYRM-UHFFFAOYSA- | MFCD00001784 | AS-18933 | F0001-1481 | InChI=1/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3 | WLN: NCR BO1 CO1 | AC-26285 | AKOS005151413 | EINECS 227-097-4 | 2,3-dimethoxy ben

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Benzonitrile,3-dimethoxy- | DTXSID10205089 | LBXGBNHUNHWYRM-UHFFFAOYSA- | MFCD00001784 | AS-18933 | F0001-1481 | InChI=1/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3 | WLN: NCR BO1 CO1 | AC-26285 | AKOS005151413 | EINECS 227-097-4 | 2,3-dimethoxy ben

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488182725
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182725
• Sonrisas canónicas: COC1=CC=CC(=C1OC)C#N
• IUPAC Name: 2,3-dimethoxybenzonitrile
• InChIKey: LBXGBNHUNHWYRM-UHFFFAOYSA-N
• INCHI: 1S/C9H9NO2/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5H,1-2H3
• Isómeros SMILES: COC1=CC=CC(=C1OC)C#N
• WGK Alemania: 3
• RTECS: DI4355000
• Peso molecular: 163.17
• Reaxy-Rn: 2719631
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2719631&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Benzonitriles Anisoles Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-dimethoxybenzene - Dimethoxybenzene - Phenoxy compound - Anisole - Benzonitrile - Phenol ether - Alkyl aryl ether - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de inflamación (°F): 235.4 °F
• Punto de inflamación (°C): 113 °C
• Punto de fusión (°C): 46 °C
• Peso molecular: 163.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 163.063 Da
• Monoisotopic Mass: 163.063 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 184.000
• 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

Preguntas frecuentes

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 5653-62-3, the molecular formula is C9H9NO2, and the molecular weight is 163.17 g/mol. InChIKey LBXGBNHUNHWYRM-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.