3-Chlorobenzamide - ≥98% , CAS No.618-48-4

CAS: 618-48-4 Cat. No.: C153726 Fórmula: C₇H₆ClNO Peso molecular: 155.58 Beilstein Registry Number: 9(3)1349 Número EC: 210-554-7

GRADE & PURITY ≥98%

Synonyms

InChI=1/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10 | BDBM50106202 | WCE | Benzamide, m-chloro- | EINECS 210-554-7 | SCHEMBL11557655 | Benzamide, 3-chloro- | 3-Chlorobenzamide | 3-Chloro-benzamide | J-512310 | CHEBI:10587 | 5-chlorobenzamide | FT-0615

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

InChI=1/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10 | BDBM50106202 | WCE | Benzamide, m-chloro- | EINECS 210-554-7 | SCHEMBL11557655 | Benzamide, 3-chloro- | 3-Chlorobenzamide | 3-Chloro-benzamide | J-512310 | CHEBI:10587 | 5-chlorobenzamide | FT-0615

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488184267

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184267

Sonrisas canónicas

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

IUPAC Name

3-chlorobenzamide

InChIKey

MJTGQALMWUUPQM-UHFFFAOYSA-N

INCHI

1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)

Isómeros SMILES

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

RTECS

CV2443774

Peso molecular

155.58

Beilstein

9(3)1349

Reaxy-Rn

1859940

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1859940&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Carboximidic acids Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorobenzene - Aryl halide - Aryl chloride - Carboximidic acid derivative - Carboximidic acid - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• External Descriptors: organohalogen compound - carbonyl compound

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 134 °C
• Peso molecular: 155.580 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 155.014 Da
• Monoisotopic Mass: 155.014 Da
• Topological Polar Surface Area: 43.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 138.000
• 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