4-Methyl-2-nitrobenzonitrile - ≥98%(GC) , CAS No.26830-95-5

CAS: 26830-95-5 Cat. No.: M124124 Summenformel: C₈H₆N₂O₂ Molekulargewicht: 162.15 EG-Nummer: 248-019-5

GRADE & PURITY ≥98%(GC)

Synonyms

AKOS015891265 | 4-Methyl-2-nitrobenzonitrile | 4-methyl-2-nitro-benzonitrile | 4'-Bromomethyl-(1,1'-biphenyl)-2-carboxylic acid methyl ester | QGBSLPHQCUIZKK-UHFFFAOYSA- | AI3-16689 | EINECS 248-019-5 | A818626 | J-016565 | 2-Nitro-4-toluonitrile | InChI=

Storage

Room temperature

Shipped In

Normal

Übersicht

4-Methyl-2-nitrobenzonitrile was used in the preparation of 4-cyano-3-nitrobenzyl bromide.

Specifications

Synonyme

AKOS015891265 | 4-Methyl-2-nitrobenzonitrile | 4-methyl-2-nitro-benzonitrile | 4'-Bromomethyl-(1,1'-biphenyl)-2-carboxylic acid methyl ester | QGBSLPHQCUIZKK-UHFFFAOYSA- | AI3-16689 | EINECS 248-019-5 | A818626 | J-016565 | 2-Nitro-4-toluonitrile | InChI=

Spezifikationen & Reinheit

≥98%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%(GC)

Namen und Kennungen

• Pubchem Sid: 488186981
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186981
• Kanonisches Lächeln: CC1=CC(=C(C=C1)C#N)[N+](=O)[O-]
• IUPAC Name: 4-methyl-2-nitrobenzonitrile
• InChIKey: QGBSLPHQCUIZKK-UHFFFAOYSA-N
• INCHI: 1S/C8H6N2O2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,1H3
• Isomere SMILES: CC1=CC(=C(C=C1)C#N)[N+](=O)[O-]
• WGK Deutschland: 3
• Molekulargewicht: 162.15
• Reaxy-Rn: 1950062
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1950062&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes Nitroaromatic compounds Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Benzonitrile - Nitroaromatic compound - Toluene - C-nitro compound - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 96-100℃
• Molekulargewicht: 162.150 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 162.043 Da
• Monoisotopic Mass: 162.043 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 225.000
• 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

Häufig gestellte Fragen

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.

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 26830-95-5, the molecular formula is C8H6N2O2, and the molecular weight is 162.15 g/mol. InChIKey QGBSLPHQCUIZKK-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.