2-(5-Bromo-2-fluorophenyl)acetonitrile - ≥98% , CAS No.305800-60-6

CAS: 305800-60-6 Cat. No.: B192641 Molecular Weight: 214.03 EC Number: 811-580-7

GRADE & PURITY ≥98%

Synonyms

AC-30066 | (5-bromo-2-fluorophenyl)acetonitrile | (5-Bromo-2-fluoro-phenyl)-acetonitrile | 2-(5-Bromo-2-fluorophenyl)acetonitrile | 2-(5-Bromo-2-fluoro-phenyl)acetonitrile | Benzeneacetonitrile, 5-bromo-2-fluoro- | Z285225830 | BBL103056 | STL556865 | 5-B

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

AC-30066 | (5-bromo-2-fluorophenyl)acetonitrile | (5-Bromo-2-fluoro-phenyl)-acetonitrile | 2-(5-Bromo-2-fluorophenyl)acetonitrile | 2-(5-Bromo-2-fluoro-phenyl)acetonitrile | Benzeneacetonitrile, 5-bromo-2-fluoro- | Z285225830 | BBL103056 | STL556865 | 5-B

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200345
• Canonical Smiles: C1=CC(=C(C=C1Br)CC#N)F
• IUPAC Name: 2-(5-bromo-2-fluorophenyl)acetonitrile
• InChIKey: CVMIQENCTVIYOH-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrFN/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2
• Isomeric SMILES: C1=CC(=C(C=C1Br)CC#N)F
• Molecular Weight: 214.03
• Reaxy-Rn: 13904855
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13904855&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: Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Nitriles Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Organohalogen compound - Organobromide - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - 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: 214.030 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 212.959 Da
• Monoisotopic Mass: 212.959 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 174.000
• 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