Methyl 5-bromo-4-fluoro-2-hydroxybenzoate - ≥95% , CAS No.4133-72-6

CAS: 4133-72-6 Cat. No.: M769102 Molecular Weight: 249.03 PubChem CID: 67234801

GRADE & PURITY ≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1O)F)Br
• IUPAC Name: methyl 5-bromo-4-fluoro-2-hydroxybenzoate
• InChIKey: MCMGUPTVQMMNDL-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrFO3/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3,11H,1H3
• Isomeric SMILES: COC(=O)C1=CC(=C(C=C1O)F)Br
• PubChem CID: 67234801
• Molecular Weight: 249.03

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives 3-halobenzoic acids and derivatives 4-halobenzoic acids and derivatives P-bromophenols Benzoyl derivatives M-fluorophenols 1-hydroxy-2-unsubstituted benzenoids Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Vinylogous acids Methyl esters Organic oxides Organobromides Organooxygen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - 4-halophenol - 3-halophenol - 3-fluorophenol - Benzoyl - 4-bromophenol - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Fluorobenzene - Bromobenzene - Phenol - Aryl bromide - Aryl halide - Aryl fluoride - Vinylogous acid - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organobromide - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy 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

Chemical and Physical Properties

• Molecular Weight: 249.030 g/mol
• XLogP3: 2.800
• 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