GRADE & PURITY ≥97%

Synonyms

FT-0744484 | STK862461 | DTXSID40465715 | Q27896104 | BBL031240 | J-013874 | 4-amino-2-chlorobenzamide | 4-amino-2-chloro-benzamide | SCHEMBL2335079 | AKOS000103032 | XTCHLLLRWDYHRD-UHFFFAOYSA-N | EN300-33730 | Z239125316 | MFCD09043062 | Benzamide, 4-ami

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

FT-0744484 | STK862461 | DTXSID40465715 | Q27896104 | BBL031240 | J-013874 | 4-amino-2-chlorobenzamide | 4-amino-2-chloro-benzamide | SCHEMBL2335079 | AKOS000103032 | XTCHLLLRWDYHRD-UHFFFAOYSA-N | EN300-33730 | Z239125316 | MFCD09043062 | Benzamide, 4-ami

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504766419
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766419
• Canonical Smiles: C1=CC(=C(C=C1N)Cl)C(=O)N
• IUPAC Name: 4-amino-2-chlorobenzamide
• InChIKey: XTCHLLLRWDYHRD-UHFFFAOYSA-N
• INCHI: 1S/C7H7ClN2O/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,9H2,(H2,10,11)
• Isomeric SMILES: C1=CC(=C(C=C1N)Cl)C(=O)N
• WGK Germany: 3
• Molecular Weight: 170.6
• Reaxy-Rn: 3247421
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3247421&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: 2-halobenzoic acids and derivatives Benzamides Benzoyl derivatives Aniline and substituted anilines Chlorobenzenes Aryl chlorides Vinylogous halides Primary carboxylic acid amides Amino acids and derivatives Primary amines Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzamide - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Aniline or substituted anilines - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxamide group - Amino acid or derivatives - Primary carboxylic acid amide - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Organic oxide - Amine - Hydrocarbon derivative - Organic nitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to 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

Chemical and Physical Properties

• Molecular Weight: 170.590 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.025 Da
• Monoisotopic Mass: 170.025 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 163.000
• 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