5-Methoxy-2-nitrobenzonitrile - ≥98% , CAS No.38469-84-0

CAS: 38469-84-0 Cat. No.: M184196 Formula: C₈H₆N₂O₃ Molecular Weight: 178.15

GRADE & PURITY ≥98%

Synonyms

AC-24340 | Benzonitrile, 5-methoxy-2-nitro- | DTXSID70312869 | AKOS006329660 | NSC 263768 | GCXTYFJQZDWUNU-UHFFFAOYSA-N | CL8229 | 5-methoxy-2-nitrobenzonitrile | 5-Methoxy-2-nitro-benzonitrile | FT-0687051 | SCHEMBL404515 | 2-nitro-5-methoxybenzonitrile

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

AC-24340 | Benzonitrile, 5-methoxy-2-nitro- | DTXSID70312869 | AKOS006329660 | NSC 263768 | GCXTYFJQZDWUNU-UHFFFAOYSA-N | CL8229 | 5-methoxy-2-nitrobenzonitrile | 5-Methoxy-2-nitro-benzonitrile | FT-0687051 | SCHEMBL404515 | 2-nitro-5-methoxybenzonitrile

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

Canonical Smiles

COC1=CC(=C(C=C1)[N+](=O)[O-])C#N

IUPAC Name

5-methoxy-2-nitrobenzonitrile

InChIKey

GCXTYFJQZDWUNU-UHFFFAOYSA-N

INCHI

1S/C8H6N2O3/c1-13-7-2-3-8(10(11)12)6(4-7)5-9/h2-4H,1H3

Isomeric SMILES

COC1=CC(=C(C=C1)[N+](=O)[O-])C#N

Molecular Weight

178.15

Reaxy-Rn

2105218

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2105218&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Methoxyanilines Phenoxy compounds Nitroaromatic compounds Methoxybenzenes Benzonitriles Anisoles Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Alkyl aryl ether - C-nitro compound - Organic nitro compound - Ether - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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

• Molecular Weight: 178.140 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 178.038 Da
• Monoisotopic Mass: 178.038 Da
• Topological Polar Surface Area: 78.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 240.000
• 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?

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 2–8 °C. Refrigerated storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 38469-84-0, the molecular formula is C8H6N2O3, and the molecular weight is 178.15 g/mol. InChIKey GCXTYFJQZDWUNU-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.