2-(4-Amino-3-bromophenyl)acetonitrile - ≥95% , CAS No.882855-96-1

CAS: 882855-96-1 Cat. No.: A590503 Molecular Weight: 211.07

GRADE & PURITY ≥95%

Synonyms

JWDNUJFNVCIOTJ-UHFFFAOYSA-N | (4-Amino-3-bromophenyl)acetonitrile | (4-AMINO-3-BROMO-PHENYL)-ACETONITRILE | DTXSID10661767 | MFCD08275180 | TS-03003 | E84052 | SCHEMBL3078182 | AKOS022172506 | 2-(4-Amino-3-bromophenyl)acetonitrile

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

JWDNUJFNVCIOTJ-UHFFFAOYSA-N | (4-Amino-3-bromophenyl)acetonitrile | (4-AMINO-3-BROMO-PHENYL)-ACETONITRILE | DTXSID10661767 | MFCD08275180 | TS-03003 | E84052 | SCHEMBL3078182 | AKOS022172506 | 2-(4-Amino-3-bromophenyl)acetonitrile

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1CC#N)Br)N
• IUPAC Name: 2-(4-amino-3-bromophenyl)acetonitrile
• InChIKey: JWDNUJFNVCIOTJ-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrN2/c9-7-5-6(3-4-10)1-2-8(7)11/h1-2,5H,3,11H2
• Isomeric SMILES: C1=CC(=C(C=C1CC#N)Br)N
• Molecular Weight: 211.07
• Reaxy-Rn: 15588837
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=15588837&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: 2-bromoanilines Bromobenzenes Aryl bromides Nitriles Primary amines Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - 2-bromoaniline - Aniline or substituted anilines - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Amine - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by a phenyl group.
• 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: 211.060 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 209.979 Da
• Monoisotopic Mass: 209.979 Da
• Topological Polar Surface Area: 49.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 172.000
• 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