3-Bromo-4-(difluoromethyl)benzoic acid - ≥95% , CAS No.1131615-04-7

CAS: 1131615-04-7 Cat. No.: B732213 Molecular Weight: 251.02 PubChem CID: 44828521

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(=O)O)Br)C(F)F
• IUPAC Name: 3-bromo-4-(difluoromethyl)benzoic acid
• InChIKey: QUYNTKMTYJLIIG-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrF2O2/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,7H,(H,12,13)
• Isomeric SMILES: C1=CC(=C(C=C1C(=O)O)Br)C(F)F
• PubChem CID: 44828521
• Molecular Weight: 251.02

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 Halobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: Halobenzoic acids
• Alternative Parents: 3-halobenzoic acids Benzoic acids Benzoyl derivatives Bromobenzenes Aryl bromides Carboxylic acids Organooxygen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Alkyl halide - Hydrocarbon derivative - Organofluoride - Organooxygen compound - Alkyl fluoride - Organic oxygen compound - Organic oxide - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 251.020 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 249.944 Da
• Monoisotopic Mass: 249.944 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 199.000
• 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