4-Aminobenzonitrile - ≥98% , CAS No.873-74-5

CAS: 873-74-5 Cat. No.: A107274 Molecular Weight: 118.14 Beilstein Registry Number: 774507 EC Number: 212-850-1

GRADE & PURITY ≥98%

Synonyms

4-aminobezonitrile | 4-Cyanoaniline | 4-Cyanobenzenamine | BRN 0774507 | 4-aminobenzonitrile-2356-d4 | 4-azanylbenzenecarbonitrile | InChI=1/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H | A0695 | S12319 | 4-DIAZO-N,N-DIETHYLANILINEFLUOROBORATE | MFCD00007821 | Be

Storage

Room temperature

Shipped In

Normal

Overview

Usually used as derivatization reagent in capillary zone electrophoretic analysis of aldoses, ketoses and uronic acid,and also used in the synthesis of methacrylic monomers containing pendant azobenzene structures and polythiophenes containing an azobenzene moiety in the side-chain.

Specifications

Synonyms

4-aminobezonitrile | 4-Cyanoaniline | 4-Cyanobenzenamine | BRN 0774507 | 4-aminobenzonitrile-2356-d4 | 4-azanylbenzenecarbonitrile | InChI=1/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H, 9H | A0695 | S12319 | 4-DIAZO-N, N-DIETHYLANILINEFLUOROBORATE | MFCD00007821 | Be

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488181843
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181843
• Canonical Smiles: C1=CC(=CC=C1C#N)N
• IUPAC Name: 4-aminobenzonitrile
• InChIKey: YBAZINRZQSAIAY-UHFFFAOYSA-N
• INCHI: 1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2
• Isomeric SMILES: C1=CC(=CC=C1C#N)N
• WGK Germany: 3
• RTECS: BX2320000
• UN Number: 2811
• Molecular Weight: 118.14
• Beilstein: 774507
• Reaxy-Rn: 774507
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=774507&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 Nitriles Primary amines Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aniline or substituted anilines - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Organonitrogen compound - Amine - 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

• Solubility: Soluble in ethyl acetate, dichloromethane and chloroform. Insoluble in water.
• Sensitivity: light sensitive
• Boil Point(°C): 167°C/1mmHg
• Melt Point(°C): 83-85°C
• Molecular Weight: 118.140 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 118.053 Da
• Monoisotopic Mass: 118.053 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 125.000
• 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

References

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