5-Bromo-2-fluorobenzonitrile - ≥97% , CAS No.179897-89-3

CAS: 179897-89-3 Cat. No.: B113797 Formula: C₇H₃BrFN Molecular Weight: 200.01 EC Number: 605-873-7

GRADE & PURITY ≥97%

Synonyms

A812495 | FT-0620089 | PS-8214 | AM61364 | 3-bromo-6-fluorobenzonitrile | 3-cyano-4-flurobromobenzene | 5-bromanyl-2-fluoranyl-benzenecarbonitrile | InChI=1/C7H3BrFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3 | 5-Bromo-2-fluorobenzonitrile | Z57900355 | 3-bromo-6-fluor

Storage

Room temperature

Shipped In

Normal

Overview

Product Application:

5-Bromo-2-fluorobenzonitrile may be used for the preparation of the following compounds:

(E)-5-(2-cyclopropylvinyl)-2-fluorobenzonitrile and methyl-3-amino-5-bromobenzo[b]thiophene-2-carboxylate

(S)-[2-[5-(3-cyano-4-fluoro-phenyl)-pyridin-3-yloxy]-1-(1H-indol-3-ylmethyl)-ethyl]-carbamic acid tert-butyl ester

4-fluoro-3-cyano-3′-tributyltinbenzhydrol

4-fluoro-3-cyano-3′-iodobenzhydrol   

Specifications

Synonyms

A812495 | FT-0620089 | PS-8214 | AM61364 | 3-bromo-6-fluorobenzonitrile | 3-cyano-4-flurobromobenzene | 5-bromanyl-2-fluoranyl-benzenecarbonitrile | InChI=1/C7H3BrFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3 | 5-Bromo-2-fluorobenzonitrile | Z57900355 | 3-bromo-6-fluor

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488192319
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192319
• Canonical Smiles: C1=CC(=C(C=C1Br)C#N)F
• IUPAC Name: 5-bromo-2-fluorobenzonitrile
• InChIKey: GYCNHFWRPJXTSB-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrFN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1Br)C#N)F
• WGK Germany: 3
• Molecular Weight: 200.01
• Reaxy-Rn: 7701063
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7701063&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: Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Nitriles Organopnictogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Organohalogen compound - Organobromide - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - 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 Methanol
• Melt Point(°C): 75-80°C
• Molecular Weight: 200.010 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 198.943 Da
• Monoisotopic Mass: 198.943 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 162.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 179897-89-3, the molecular formula is C7H3BrFN, and the molecular weight is 200.01 g/mol. InChIKey GYCNHFWRPJXTSB-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.