2,3,4-Trimethoxybenzonitrile - ≥98%(GC) , CAS No.43020-38-8

CAS: 43020-38-8 Cat. No.: T405019 Formula: C₁₀H₁₁NO₃ Molecular Weight: 193.2 EC Number: 256-049-5 PubChem CID: 606350

GRADE & PURITY ≥98%(GC)

Synonyms

J-506874 | T3285 | A826107 | 2,3,4-Trimethoxybenzonitrile | Benzonitrile, 2,3,4-trimethoxy- | 2,3,4-trimethoxybenzenecarbonitrile | MFCD00001785 | AS-77481 | InChI=1/C10H11NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H | EINECS 256-049-5 | D-4-CHLOROP

Storage

Room temperature

Specifications

Synonyms

J-506874 | T3285 | A826107 | 2,3,4-Trimethoxybenzonitrile | Benzonitrile, 2,3,4-trimethoxy- | 2,3,4-trimethoxybenzenecarbonitrile | MFCD00001785 | AS-77481 | InChI=1/C10H11NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H | EINECS 256-049-5 | D-4-CHLOROP

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Purity

≥98%(GC)

Names and Identifiers

Pubchem Sid

504759504

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504759504

Canonical Smiles

COC1=C(C(=C(C=C1)C#N)OC)OC

IUPAC Name

2,3,4-trimethoxybenzonitrile

InChIKey

YCSGHMDKBZNXJC-UHFFFAOYSA-N

INCHI

1S/C10H11NO3/c1-12-8-5-4-7(6-11)9(13-2)10(8)14-3/h4-5H,1-3H3

Isomeric SMILES

COC1=C(C(=C(C=C1)C#N)OC)OC

PubChem CID

606350

UN Number

3439

Packing Group

III

Molecular Weight

193.2

Reaxy-Rn

2728855

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Benzonitrile - Methoxybenzene - 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 benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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
• Boil Point(°C): 167 °C/8 mmHg
• Melt Point(°C): 58 °C
• Molecular Weight: 193.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 193.074 Da
• Monoisotopic Mass: 193.074 Da
• Topological Polar Surface Area: 51.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 223.000
• 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

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). 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 43020-38-8, the molecular formula is C10H11NO3, and the molecular weight is 193.2 g/mol. InChIKey YCSGHMDKBZNXJC-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.