2-(4-Bromo-2-fluorophenyl)-2-hydroxyacetic acid - ≥97% , CAS No.668970-55-6

CAS: 668970-55-6 Cat. No.: B1036064 Molecular Weight: 249.035 EC Number: 673-649-6 PubChem CID: 2756981

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1Br)F)C(C(=O)O)O
• IUPAC Name: 2-(4-bromo-2-fluorophenyl)-2-hydroxyacetic acid
• InChIKey: FAMRTHHQYMFCBD-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrFO3/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7,11H,(H,12,13)
• Isomeric SMILES: C1=CC(=C(C=C1Br)F)C(C(=O)O)O
• PubChem CID: 2756981
• Molecular Weight: 249.035

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Bromobenzenes Aryl fluorides Aryl bromides Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds Aromatic alcohols
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromobenzene - Fluorobenzene - Alpha-hydroxy acid - Aryl bromide - Aryl fluoride - Aryl halide - Hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organobromide - Organohalogen compound - Organic oxide - Carbonyl group - Organic oxygen compound - Alcohol - Organofluoride - Organooxygen compound - Aromatic alcohol - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a 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: 249.030 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 247.948 Da
• Monoisotopic Mass: 247.948 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 200.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1