4-Amino-3-chloro-5-methylbenzonitrile - ≥90% , CAS No.158296-69-6

CAS: 158296-69-6 Cat. No.: A124034 Molecular Weight: 166.61 Beilstein Registry Number: 7527075 EC Number: 640-350-7

GRADE & PURITY ≥90%

Synonyms

AKOS006228605 | Benzonitrile, 4-amino-3-chloro-5-methyl- | J-514353 | 4-Amino-3-chloro-5-methyl benzonitrile | A809918 | 4-amino-3-chloro-5-methylbenzonitrile | 4-Amino-3-Chloro-5-Methyl-Benzonitrile | 4-Amino-3-chloro-5-methylbenzonitrile, AldrichCPR | D

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AKOS006228605 | Benzonitrile, 4-amino-3-chloro-5-methyl- | J-514353 | 4-Amino-3-chloro-5-methyl benzonitrile | A809918 | 4-amino-3-chloro-5-methylbenzonitrile | 4-Amino-3-Chloro-5-Methyl-Benzonitrile | 4-Amino-3-chloro-5-methylbenzonitrile, AldrichCPR | D

Specifications & Purity

≥90%

Storage

Room temperature

Shipped In

Normal

Purity

≥90%

Names and Identifiers

• Pubchem Sid: 488192711
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192711
• Canonical Smiles: CC1=CC(=CC(=C1N)Cl)C#N
• IUPAC Name: 4-amino-3-chloro-5-methylbenzonitrile
• InChIKey: NDTNVCCDQAOBSZ-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClN2/c1-5-2-6(4-10)3-7(9)8(5)11/h2-3H,11H2,1H3
• Isomeric SMILES: CC1=CC(=CC(=C1N)Cl)C#N
• Molecular Weight: 166.61
• Beilstein: 7527075
• Reaxy-Rn: 7527075
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7527075&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Aniline and substituted anilines Aminotoluenes Chlorobenzenes Aryl chlorides Nitriles Primary amines Organopnictogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Aniline or substituted anilines - Aminotoluene - Chlorobenzene - Halobenzene - Toluene - Aryl halide - Aryl chloride - Nitrile - Carbonitrile - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 128-130°C
• Molecular Weight: 166.610 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 166.03 Da
• Monoisotopic Mass: 166.03 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 184.000
• 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