3-Bromo-4,5-difluorobenzoic acid - ≥97% , CAS No.1244642-73-6

CAS: 1244642-73-6 Cat. No.: B190272 Peso molecular: 237

GRADE & PURITY ≥97%

Synonyms

3-Bromo-4,5-Difluorobenzoic | 3-Bromo-4,5-difluorobenzoicacid | A856877 | CL8071 | PBUNICLVOHJWRN-UHFFFAOYSA-N | MFCD20233291 | AKOS016007997 | SY104415 | DTXSID60717829 | SCHEMBL1724284 | DS-17599 | 1244642-73-6 | Benzoic acid, 3-bromo-4,5-difluoro- | 3-

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

3-Bromo-4, 5-Difluorobenzoic | 3-Bromo-4, 5-difluorobenzoicacid | A856877 | CL8071 | PBUNICLVOHJWRN-UHFFFAOYSA-N | MFCD20233291 | AKOS016007997 | SY104415 | DTXSID60717829 | SCHEMBL1724284 | DS-17599 | 1244642-73-6 | Benzoic acid, 3-bromo-4, 5-difluoro- | 3-

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 488201736
• Sonrisas canónicas: C1=C(C=C(C(=C1F)F)Br)C(=O)O
• IUPAC Name: 3-bromo-4,5-difluorobenzoic acid
• InChIKey: PBUNICLVOHJWRN-UHFFFAOYSA-N
• INCHI: 1S/C7H3BrF2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
• Isómeros SMILES: C1=C(C=C(C(=C1F)F)Br)C(=O)O
• Peso molecular: 237
• Reaxy-Rn: 28697651
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=28697651&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 Halobenzoic acids

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

Propiedades químicas y físicas

• Peso molecular: 237.000 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 235.928 Da
• Monoisotopic Mass: 235.928 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 188.000
• 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