2-(4-Bromophenyl)propanenitrile - ≥95% , CAS No.42186-06-1

CAS: 42186-06-1 Cat. No.: B589086 Molecular Weight: 210.07 EC Number: 843-545-7

GRADE & PURITY ≥95%

Synonyms

2-(4-Bromophenyl)propionitrile | 2-(4-bromo-phenyl)-propionitrile | 2-(4-bromophenyl)-propionitrile | DS-5440 | racemic 2-(4-bromo-phenyl)-propionitrile | J-505919 | MFCD11036513 | Z1269233209 | 2-(4-bromophenyl)propanenitrile | AKOS016000565 | SCHEMBL164

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

2-(4-Bromophenyl)propionitrile | 2-(4-bromo-phenyl)-propionitrile | 2-(4-bromophenyl)-propionitrile | DS-5440 | racemic 2-(4-bromo-phenyl)-propionitrile | J-505919 | MFCD11036513 | Z1269233209 | 2-(4-bromophenyl)propanenitrile | AKOS016000565 | SCHEMBL164

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C#N)C1=CC=C(C=C1)Br
• IUPAC Name: 2-(4-bromophenyl)propanenitrile
• InChIKey: FSSOXPFLDSMDKO-UHFFFAOYSA-N
• INCHI: 1S/C9H8BrN/c1-7(6-11)8-2-4-9(10)5-3-8/h2-5,7H,1H3
• Isomeric SMILES: CC(C#N)C1=CC=C(C=C1)Br
• Molecular Weight: 210.07
• Reaxy-Rn: 1866323
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1866323&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• 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: 210.070 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 208.984 Da
• Monoisotopic Mass: 208.984 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 162.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1