2-(3-Bromophenoxy)benzoic acid - ≥95% , CAS No.1021245-85-1

CAS: 1021245-85-1 Cat. No.: B987855 Summenformel: C₁₃H₉O₃Br Molekulargewicht: 293.11 EG-Nummer: 102-601-4 PubChem CID: 28605133

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC=C(C(=C1)C(=O)O)OC2=CC(=CC=C2)Br
• IUPAC Name: 2-(3-bromophenoxy)benzoic acid
• InChIKey: QSUCZMCOVPCEKA-UHFFFAOYSA-N
• INCHI: 1S/C13H9BrO3/c14-9-4-3-5-10(8-9)17-12-7-2-1-6-11(12)13(15)16/h1-8H,(H,15,16)
• Isomere SMILES: C1=CC=C(C(=C1)C(=O)O)OC2=CC(=CC=C2)Br
• PubChem CID: 28605133
• Molekulargewicht: 293.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromodiphenyl ethers
• Alternative Parents: Diarylethers Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Bromobenzenes Aryl bromides Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Bromodiphenyl ether - Diaryl ether - Benzoic acid or derivatives - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Halobenzene - Bromobenzene - Aryl bromide - Aryl halide - Ether - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organooxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as bromodiphenyl ethers. These are compounds that contain two benzene groups linked to each other via an ether bond, and where at least one ring is substituted with a bromo 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 293.110 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 291.974 Da
• Monoisotopic Mass: 291.974 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 269.000
• 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