2-Amino-3-bromo-5-(trifluoromethoxy)benzoic acid - ≥98% , CAS No.874774-41-1

CAS: 874774-41-1 Cat. No.: A195483 Peso molecular: 300.03

GRADE & PURITY ≥98%

Synonyms

2-Amino-3-bromo-5-(trifluoromethoxy)benzoicacid | DS-5522 | 2-amino-3-bromo-5-trifluoromethoxy-benzoic acid | DTXSID80650481 | AKOS022171879 | ZJB77441 | FT-0707565 | 2-Amino-3-bromo-5-(trifluoromethoxy)benzoic acid | CL9196 | SCHEMBL16529505 | MFCD034074

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2-Amino-3-bromo-5-(trifluoromethoxy)benzoicacid | DS-5522 | 2-amino-3-bromo-5-trifluoromethoxy-benzoic acid | DTXSID80650481 | AKOS022171879 | ZJB77441 | FT-0707565 | 2-Amino-3-bromo-5-(trifluoromethoxy)benzoic acid | CL9196 | SCHEMBL16529505 | MFCD034074

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1C(=O)O)N)Br)OC(F)(F)F
• IUPAC Name: 2-amino-3-bromo-5-(trifluoromethoxy)benzoic acid
• InChIKey: QQAWRUJXYLTDOJ-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrF3NO3/c9-5-2-3(16-8(10,11)12)1-4(6(5)13)7(14)15/h1-2H,13H2,(H,14,15)
• Isómeros SMILES: C1=C(C=C(C(=C1C(=O)O)N)Br)OC(F)(F)F
• Peso molecular: 300.03
• Reaxy-Rn: 27866652
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27866652&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: 3-halobenzoic acids Halobenzoic acids Benzoic acids 2-bromoanilines Benzoyl derivatives Phenol ethers Phenoxy compounds Bromobenzenes Aryl bromides Vinylogous amides Trihalomethanes Amino acids Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives Primary amines Organofluorides Organooxygen compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzoic acid - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - 2-bromoaniline - Aniline or substituted anilines - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Vinylogous amide - Trihalomethane - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Halomethane - Organooxygen compound - Alkyl halide - Alkyl fluoride - Amine - Primary amine - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Organobromide - Organofluoride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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: 300.030 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 298.94 Da
• Monoisotopic Mass: 298.94 Da
• Topological Polar Surface Area: 72.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 274.000
• 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