5-Bromo-2-(trifluoromethoxy)benzoic acid - ≥98% , CAS No.403646-47-9

CAS: 403646-47-9 Cat. No.: B184350 Peso molecular: 285 Número EC: 801-138-1

GRADE & PURITY ≥98%

Synonyms

AKOS015834767 | AM20040418 | 5-bromo-2-(trifluoromethoxy)benzoic Acid | AS-40450 | 5-bromo-2-(trifluoromethoxy)benzoicAcid | EN300-256396 | Benzoicacid,5-bromo-2-(trifluoromethoxy)- | A6759 | AC-7680 | 3-Bromo-6-trifluoromethoxy-benzoic acid | FT-0646194

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

AKOS015834767 | AM20040418 | 5-bromo-2-(trifluoromethoxy)benzoic Acid | AS-40450 | 5-bromo-2-(trifluoromethoxy)benzoicAcid | EN300-256396 | Benzoicacid, 5-bromo-2-(trifluoromethoxy)- | A6759 | AC-7680 | 3-Bromo-6-trifluoromethoxy-benzoic acid | FT-0646194

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504765773
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765773
• Sonrisas canónicas: C1=CC(=C(C=C1Br)C(=O)O)OC(F)(F)F
• IUPAC Name: 5-bromo-2-(trifluoromethoxy)benzoic acid
• InChIKey: KKBZEPNOWXEZSC-UHFFFAOYSA-N
• INCHI: 1S/C8H4BrF3O3/c9-4-1-2-6(15-8(10,11)12)5(3-4)7(13)14/h1-3H,(H,13,14)
• Isómeros SMILES: C1=CC(=C(C=C1Br)C(=O)O)OC(F)(F)F
• Peso molecular: 285
• Reaxy-Rn: 8981189
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8981189&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: 3-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Bromobenzenes Aryl bromides Trihalomethanes 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 - Phenoxy compound - Benzoyl - Phenol ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Trihalomethane - Carboxylic acid derivative - Carboxylic acid - Organofluoride - Hydrocarbon derivative - Halomethane - Organooxygen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organic oxide - Organohalogen compound - Organobromide - 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: 285.010 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 283.93 Da
• Monoisotopic Mass: 283.93 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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