5-Bromo-2-fluoro-4-methylbenzonitrile - ≥98% , CAS No.1269493-45-9

CAS: 1269493-45-9 Cat. No.: B586883 Molecular Weight: 214.04

GRADE & PURITY ≥98%

Synonyms

MFCD18452117 | AKOS015969532 | AMY41612 | 5-Bromo-2-fluoro-4-methylbenzonitrile | DTXSID60735149 | SY114741 | SCHEMBL178611 | 1269493-45-9 | Benzonitrile, 5-bromo-2-fluoro-4-methyl- | A889315 | 5-bromo-2-fluoro-4 Methyl benzonitrile | QTPIMXBTXKQSFZ-UHFFF

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Synonyms

MFCD18452117 | AKOS015969532 | AMY41612 | 5-Bromo-2-fluoro-4-methylbenzonitrile | DTXSID60735149 | SY114741 | SCHEMBL178611 | 1269493-45-9 | Benzonitrile, 5-bromo-2-fluoro-4-methyl- | A889315 | 5-bromo-2-fluoro-4 Methyl benzonitrile | QTPIMXBTXKQSFZ-UHFFF

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C=C1Br)C#N)F
• IUPAC Name: 5-bromo-2-fluoro-4-methylbenzonitrile
• InChIKey: QTPIMXBTXKQSFZ-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrFN/c1-5-2-8(10)6(4-11)3-7(5)9/h2-3H,1H3
• Isomeric SMILES: CC1=CC(=C(C=C1Br)C#N)F
• Molecular Weight: 214.04
• Reaxy-Rn: 27443965
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27443965&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: Toluenes Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Nitriles Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Toluene - 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 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

• Molecular Weight: 214.030 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• 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: 186.000
• 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