4-Chloro-N-phenylpicolinamide - ≥97% , CAS No.133928-61-7

CAS: 133928-61-7 Cat. No.: C167012 Formula: C₁₂H₉ClN₂O Molecular Weight: 232.67

GRADE & PURITY ≥97%

Synonyms

AS-45598 | AKOS001303760 | DTXSID90296950 | Z82191561 | Trithiocyanuric acidtrisodium salthydrate | 4-Chloro-N-phenyl-pyridine-2-carboxamide | 4-chloro-N-phenylpyridine-2-carboxamide | SCHEMBL6072225 | FT-0681659 | 4-Chloro-N-phenylpicolinamide | AR3401 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AS-45598 | AKOS001303760 | DTXSID90296950 | Z82191561 | Trithiocyanuric acidtrisodium salthydrate | 4-Chloro-N-phenyl-pyridine-2-carboxamide | 4-chloro-N-phenylpyridine-2-carboxamide | SCHEMBL6072225 | FT-0681659 | 4-Chloro-N-phenylpicolinamide | AR3401 |

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504758242
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504758242
• Canonical Smiles: C1=CC=C(C=C1)NC(=O)C2=NC=CC(=C2)Cl
• IUPAC Name: 4-chloro-N-phenylpyridine-2-carboxamide
• InChIKey: OXCAWSPZTRRBLP-UHFFFAOYSA-N
• INCHI: 1S/C12H9ClN2O/c13-9-6-7-14-11(8-9)12(16)15-10-4-2-1-3-5-10/h1-8H,(H,15,16)
• Isomeric SMILES: C1=CC=C(C=C1)NC(=O)C2=NC=CC(=C2)Cl
• WGK Germany: 3
• Molecular Weight: 232.67
• Reaxy-Rn: 4313050
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4313050&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Pyridinecarboxamides 2-heteroaryl carboxamides Aryl chlorides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aromatic anilide - Pyridinecarboxamide - Pyridine carboxylic acid or derivatives - 2-heteroaryl carboxamide - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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: 232.660 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 232.04 Da
• Monoisotopic Mass: 232.04 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 241.000
• 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