2-Amino-5-chlorobenzonitrile - ≥98%(GC) , CAS No.5922-60-1

CAS: 5922-60-1 Cat. No.: A151558 Peso molecular: 152.58 Número EC: 227-651-5

GRADE & PURITY ≥98%(GC)

Synonyms

AC-15771 | 3-(2-chloro-phenyl)-propionic acid | AM20050119 | GEO-00097 | 2-Cyano-4-chloroaniline | STK802208 | AP-685/40847984 | S12320 | SB75818 | BP-20123 | EINECS 227-651-5 | W-105336 | 2-Amino-5-chlorobenzonitrile, 98% | Q27279347 | Z991549028 | SCHEM

Storage

Room temperature

Shipped In

Normal

Descripción general

The vibrational spectra of 2-amino-5-chlorobenzonitrile was studied using density functinal theory.

2-Amino-5-chlorobenzonitrile was used to build up the 2,2-dioxide-1H-2,1,3-benzothiadiazine ring system.

Specifications

Sinónimos

AC-15771 | 3-(2-chloro-phenyl)-propionic acid | AM20050119 | GEO-00097 | 2-Cyano-4-chloroaniline | STK802208 | AP-685/40847984 | S12320 | SB75818 | BP-20123 | EINECS 227-651-5 | W-105336 | 2-Amino-5-chlorobenzonitrile, 98% | Q27279347 | Z991549028 | SCHEM

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488185805
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185805
• Sonrisas canónicas: C1=CC(=C(C=C1Cl)C#N)N
• IUPAC Name: 2-amino-5-chlorobenzonitrile
• InChIKey: QYRDWARBHMCOAG-UHFFFAOYSA-N
• INCHI: 1S/C7H5ClN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
• Isómeros SMILES: C1=CC(=C(C=C1Cl)C#N)N
• WGK Alemania: 3
• Peso molecular: 152.58
• Reaxy-Rn: 2358972
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2358972&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Aniline and substituted anilines Chlorobenzenes Aryl chlorides Nitriles Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carbonitrile - Nitrile - Amine - Organonitrogen compound - Primary amine - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Propiedades químicas y físicas

• Solubilidad: Soluble in methanol.
• Punto de ebullición (°C): 159 °C/10 mmHg
• Punto de fusión (°C): 96 °C
• Peso molecular: 152.580 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 152.014 Da
• Monoisotopic Mass: 152.014 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 10
• 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

Referencias

1. Guo-Ying Zhao, Ling-Ling Mu, Latif Ullah, Meng Wang, Hong-Ping Li, Xin-Xin Guan.  (2018)  CO2 involved synthesis of quinazoline-2,4(1H,3H)-diones in water using melamine as a thermoregulated catalyst.  Canadian Journal of Chemistry,  97  (3):   [PMID:] [10.1139/cjc-2017-0705]