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

CAS: 5653-62-3 Cat. No.: D133498 Formula: (CH₃O)₂C₆H₃CN Molecular Weight: 163.17 EC Number: 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

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

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488182725
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182725
• Canonical Smiles: 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
• Isomeric SMILES: COC1=CC=CC(=C1OC)C#N
• WGK Germany: 3
• RTECS: DI4355000
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Melt Point(°C): 46 °C
• Molecular Weight: 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

Frequently Asked Questions

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.