2,6-Difluorobenzyl bromide - ≥97% , CAS No.85118-00-9

CAS: 85118-00-9 Cat. No.: D101702 Molecular Weight: 207.02 Beilstein Registry Number: 2083943 EC Number: 285-652-6

GRADE & PURITY ≥97%

Synonyms

EN300-157269 | O,O-Methyleen-bis-(4-chloorfenol) | CB8000 | FNK4D2QCW3 | 2-(Bromomethyl)-1,3-difluorobenzene # | FT-0610651 | D2576 | alpha-Bromo-2,6-difluorotoluene | alpha-bromo-2,6-di-fluorotoluene | 2,6-diflourobenzyl bromide | CIW5S16655 | AKOS005259

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2,6-Difluorobenzyl bromide has been used: as reagent in alkylation of the quinazoline-2-thioxo-4-one in the synthesis of 1,3,5-triazine-2,4,6-triones in the preparation of new classes of inhibitors of bovine viral diarrhea virus (as a surrogate virus for hepatitis C virus)

Specifications

Synonyms

EN300-157269 | O, O-Methyleen-bis-(4-chloorfenol) | CB8000 | FNK4D2QCW3 | 2-(Bromomethyl)-1, 3-difluorobenzene # | FT-0610651 | D2576 | alpha-Bromo-2, 6-difluorotoluene | alpha-bromo-2, 6-di-fluorotoluene | 2, 6-diflourobenzyl bromide | CIW5S16655 | AKOS005259

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759354
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759354
• Canonical Smiles: C1=CC(=C(C(=C1)F)CBr)F
• IUPAC Name: 2-(bromomethyl)-1,3-difluorobenzene
• InChIKey: LSXJPJGBWSZHTM-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrF2/c8-4-5-6(9)2-1-3-7(5)10/h1-3H,4H2
• Isomeric SMILES: C1=CC(=C(C(=C1)F)CBr)F
• WGK Germany: 3
• UN Number: 3261
• Molecular Weight: 207.02
• Beilstein: 2083943
• Reaxy-Rn: 2083943
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2083943&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyl halides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl bromides
• Alternative Parents: Fluorobenzenes Aryl fluorides Organofluorides Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl bromide - Halobenzene - Fluorobenzene - Aryl halide - Aryl fluoride - Hydrocarbon derivative - Organofluoride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyl bromides. These are organic compounds containing a benzene skeleton substituted with a bromomethyl 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

• Solubility: Soluble in methanol
• Sensitivity: Moisture Sensitive
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 110°C
• Melt Point(°C): 52-55°C
• Molecular Weight: 207.010 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 205.954 Da
• Monoisotopic Mass: 205.954 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 97.800
• 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