6-Chloro-2-cyano-3-nitropyridine - ≥96% , CAS No.93683-65-9

CAS: 93683-65-9 Cat. No.: C188408 Molecular Weight: 183.6 EC Number: 871-322-4

GRADE & PURITY ≥96%

Synonyms

MFCD06657641 | Vilazodone hydrochloride (USAN) | Phenol, 2-methoxy-5-((1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl)-, 1-(dihydrogen phosphate), sodium salt (1:2) | XVIHGTRTKQZJAC-UHFFFAOYSA-N | EN300-97944 | 6-Chloro-3-nitro-2-pyridinecarbonitrile | AKOS0253955

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

MFCD06657641 | Vilazodone hydrochloride (USAN) | Phenol, 2-methoxy-5-((1Z)-2-(3, 4, 5-trimethoxyphenyl)ethenyl)-, 1-(dihydrogen phosphate), sodium salt (1:2) | XVIHGTRTKQZJAC-UHFFFAOYSA-N | EN300-97944 | 6-Chloro-3-nitro-2-pyridinecarbonitrile | AKOS0253955

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Pubchem Sid: 488198420
• Canonical Smiles: C1=CC(=NC(=C1[N+](=O)[O-])C#N)Cl
• IUPAC Name: 6-chloro-3-nitropyridine-2-carbonitrile
• InChIKey: XVIHGTRTKQZJAC-UHFFFAOYSA-N
• INCHI: 1S/C6H2ClN3O2/c7-6-2-1-5(10(11)12)4(3-8)9-6/h1-2H
• Isomeric SMILES: C1=CC(=NC(=C1[N+](=O)[O-])C#N)Cl
• Molecular Weight: 183.6
• Reaxy-Rn: 4414125
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4414125&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Class Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Class: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: 2-halopyridines Aryl chlorides Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Azacyclic compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 2-halopyridine - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Carbonitrile - Nitrile - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Organonitrogen compound - Organochloride - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Cyanide - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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

• Molecular Weight: 183.550 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 182.984 Da
• Monoisotopic Mass: 182.984 Da
• Topological Polar Surface Area: 82.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 231.000
• 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