6-bromo-2-fluoro-3-methoxybenzoic acid - ≥97% , CAS No.935534-45-5

CAS: 935534-45-5 Cat. No.: B680686 Número EC: 982-730-8 PubChem CID: 53438789

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C(=C(C=C1)Br)C(=O)O)F
• IUPAC Name: 6-bromo-2-fluoro-3-methoxybenzoic acid
• InChIKey: VDLHUQOLSIRYKF-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrFO3/c1-13-5-3-2-4(9)6(7(5)10)8(11)12/h2-3H,1H3,(H,11,12)
• Isómeros SMILES: COC1=C(C(=C(C=C1)Br)C(=O)O)F
• CAS alternativo: 935534-45-5
• PubChem CID: 53438789

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Methoxybenzoic acids and derivatives
          • Level6 M-methoxybenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Methoxybenzoic acids and derivatives
• Direct Parent: M-methoxybenzoic acids and derivatives
• Alternative Parents: 2-halobenzoic acids Halobenzoic acids Benzoic acids 1-carboxy-2-haloaromatic compounds Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Fluorobenzenes Bromobenzenes Aryl bromides Aryl fluorides Vinylogous halides Organic oxides Organobromides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-methoxybenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid - Anisole - Phenoxy compound - Benzoyl - Phenol ether - 1-carboxy-2-haloaromatic compound - Methoxybenzene - Alkyl aryl ether - Bromobenzene - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Aryl bromide - Vinylogous halide - Ether - Carboxylic acid - Carboxylic acid derivative - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organohalogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as m-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 3 of the benzene ring is replaced by a methoxy group.
• 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: 249.030 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 247.948 Da
• Monoisotopic Mass: 247.948 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• 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