2-Nitrobenzonitrile - ≥98% , CAS No.612-24-8

CAS: 612-24-8 Cat. No.: N107977 Formula: C₇H₄N₂O₂ Molecular Weight: 148.12 Beilstein Registry Number: 638987 EC Number: 210-301-0

GRADE & PURITY ≥98%

Synonyms

2-Cyanonitrobenzene | DRC6U29FCI | Benzonitrile, 2-nitro- | 2-Nitrobenzonitrile | 2-nitro-benzonitrile | 2-nitrobenzenenitrile | AKOS005141851 | 2-nitrobenzenecarbonitrile | F0001-1611 | o-Nitrobenzonitrile | PS-5303 | A833110 | NSC 1994 | NITROBENZONITRI

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2-Cyanonitrobenzene | DRC6U29FCI | Benzonitrile, 2-nitro- | 2-Nitrobenzonitrile | 2-nitro-benzonitrile | 2-nitrobenzenenitrile | AKOS005141851 | 2-nitrobenzenecarbonitrile | F0001-1611 | o-Nitrobenzonitrile | PS-5303 | A833110 | NSC 1994 | NITROBENZONITRI

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

• Pubchem Sid: 488181478
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181478
• Canonical Smiles: C1=CC=C(C(=C1)C#N)[N+](=O)[O-]
• IUPAC Name: 2-nitrobenzonitrile
• InChIKey: SWBDKCMOLSUXRH-UHFFFAOYSA-N
• INCHI: 1S/C7H4N2O2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H
• Isomeric SMILES: C1=CC=C(C(=C1)C#N)[N+](=O)[O-]
• WGK Germany: 3
• RTECS: DI4903000
• UN Number: 3439
• Molecular Weight: 148.12
• Beilstein: 638987
• Reaxy-Rn: 638987
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=638987&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: Nitrobenzenes
• Alternative Parents: 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 - Benzonitrile - Nitroaromatic compound - 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 nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Boil Point(°C): 165°C
• Melt Point(°C): 109°C
• Molecular Weight: 148.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 148.027 Da
• Monoisotopic Mass: 148.027 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 200.000
• 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 612-24-8, the molecular formula is C7H4N2O2, and the molecular weight is 148.12 g/mol. InChIKey SWBDKCMOLSUXRH-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.