2-Bromo-4,5-difluorobenzoyl chloride - ≥96% , CAS No.103994-89-4

CAS: 103994-89-4 Cat. No.: B178979 Molecular Weight: 255.4

GRADE & PURITY ≥96%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Specifications & Purity

≥96%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488193942
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193942
• Canonical Smiles: C1=C(C(=CC(=C1F)F)Br)C(=O)Cl
• IUPAC Name: 2-bromo-4,5-difluorobenzoyl chloride
• InChIKey: UFZYNSSKIDMEDS-UHFFFAOYSA-N
• INCHI: 1S/C7H2BrClF2O/c8-4-2-6(11)5(10)1-3(4)7(9)12/h1-2H
• Isomeric SMILES: C1=C(C(=CC(=C1F)F)Br)C(=O)Cl
• Molecular Weight: 255.4
• Reaxy-Rn: 13475999
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=13475999&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 4-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 4-halobenzoic acids and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives 2-halobenzoic acids and derivatives Benzoyl derivatives Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Vinylogous halides Acyl chlorides Organooxygen compounds Organofluorides Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoyl - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Vinylogous halide - Acyl halide - Acyl chloride - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-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

• Molecular Weight: 255.440 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 253.895 Da
• Monoisotopic Mass: 253.895 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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