2-Chloro-5-methylbenzamide - ≥95% , CAS No.101080-00-6

CAS: 101080-00-6 Cat. No.: C962736 Summenformel: C₈H₈ClNO Molekulargewicht: 169.61 PubChem CID: 20872048

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CC1=CC(=C(C=C1)Cl)C(=O)N

IUPAC Name

2-chloro-5-methylbenzamide

InChIKey

FBLCDIKYQVYXTB-UHFFFAOYSA-N

INCHI

1S/C8H8ClNO/c1-5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H2,10,11)

Isomere SMILES

CC1=CC(=C(C=C1)Cl)C(=O)N

PubChem CID

20872048

Molekulargewicht

169.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Ebene5 Halobenzoic acids and derivatives
          • Ebene6 2-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 2-halobenzoic acids and derivatives
• Alternative Parents: m-Toluamides Benzamides Benzoyl derivatives Chlorobenzenes Aryl chlorides Vinylogous halides Primary carboxylic acid amides Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-halobenzoic acid or derivatives - Benzamide - M-toluamide - Toluamide - Benzoyl - Toluene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as 2-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 2-position of 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 169.610 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 169.029 Da
• Monoisotopic Mass: 169.029 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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