4-Bromo-2-fluorophenol - ≥98%(GC) , CAS No.2105-94-4

CAS: 2105-94-4 Cat. No.: B152993 Molecular Weight: 191 Beilstein Registry Number: 6(4)1057 EC Number: 606-697-3

GRADE & PURITY ≥98%(GC)

Synonyms

BCP05907 | MFCD00011722 | AKOS000120560 | Phenol, 4-bromo-2-fluoro- | RYVOZMPTISNBDB-UHFFFAOYSA-N | p-bromo-o-fluorophenol | PS-8371 | A4565 | J-013809 | J-514654 | FT-0617783 | 4-bromo-2-fluoro phenol | 4-Bromo-2-fluorophenol, 98% | InChI=1/C6H4BrFO/c7-4

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

application：
4-Bromo-2-fluorophenol can be used as a starting material for the synthesis of:

4-Bromo-2-fluoro-6-iodoanisole via iodination and methylation.

2-Phenylpyran-4-ones for active cyclooxygenase-2 inhibitor evaluation.

1,4-Disubstituted 3-cyano-2-pyridones.

Dicationic imidazolium-based compounds.

Specifications

Synonyms

BCP05907 | MFCD00011722 | AKOS000120560 | Phenol, 4-bromo-2-fluoro- | RYVOZMPTISNBDB-UHFFFAOYSA-N | p-bromo-o-fluorophenol | PS-8371 | A4565 | J-013809 | J-514654 | FT-0617783 | 4-bromo-2-fluoro phenol | 4-Bromo-2-fluorophenol, 98% | InChI=1/C6H4BrFO/c7-4

Specifications & Purity

≥98%(GC)

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488192329
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192329
• Canonical Smiles: C1=CC(=C(C=C1Br)F)O
• IUPAC Name: 4-bromo-2-fluorophenol
• InChIKey: RYVOZMPTISNBDB-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrFO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
• Isomeric SMILES: C1=CC(=C(C=C1Br)F)O
• WGK Germany: 3
• Molecular Weight: 191
• Beilstein: 6(4)1057
• Reaxy-Rn: 1861281
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1861281&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenols
      • Subclass Halophenols
        • Level5 Bromophenols
          • Level6 P-bromophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenols
• Subclass: Halophenols
• Intermediate Tree Nodes: Bromophenols
• Direct Parent: P-bromophenols
• Alternative Parents: O-fluorophenols Fluorobenzenes Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl bromides Organooxygen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-bromophenol - 2-fluorophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organofluoride - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as p-bromophenols. These are bromophenols carrying a iodine at the C4 position of the 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

• Sensitivity: Air sensitive ；Light sensitive
• Refractive Index: 1.566
• Flash Point(°F): 210.2 °F
• Flash Point(°C): 98 °C
• Boil Point(°C): 79 °C
• Molecular Weight: 191.000 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 189.943 Da
• Monoisotopic Mass: 189.943 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 99.100
• 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