(4-Bromo-2-isopropyl-5-methylphenoxy)acetic acid , CAS No.17693-39-9

CAS: 17693-39-9 Cat. No.: B1285442 Peso molecular: 287.15

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C=C1Br)C(C)C)OCC(=O)O
• IUPAC Name: 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetic acid
• InChIKey: PWFMMLDUJLXQOU-UHFFFAOYSA-N
• INCHI: 1S/C12H15BrO3/c1-7(2)9-5-10(13)8(3)4-11(9)16-6-12(14)15/h4-5,7H,6H2,1-3H3,(H,14,15)
• Peso molecular: 287.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Phenoxyacetic acid derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Aromatic monoterpenoids Monocyclic monoterpenoids Phenylpropanes Cumenes Phenoxy compounds Phenol ethers Toluenes Alkyl aryl ethers Bromobenzenes Aryl bromides Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Organobromides Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxyacetate - P-cymene - Aromatic monoterpenoid - Monocyclic monoterpenoid - Monoterpenoid - Cumene - Phenylpropane - Phenoxy compound - Phenol ether - Alkyl aryl ether - Bromobenzene - Halobenzene - Toluene - Aryl halide - Aryl bromide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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: 287.150 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 286.02 Da
• Monoisotopic Mass: 286.02 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 242.000
• 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