10-Bromoanthracene-9-carboxylic acid - ≥95% , CAS No.6929-81-3

CAS: 6929-81-3 Cat. No.: B709025 Peso molecular: 301.13 Número EC: 635-316-3 PubChem CID: 4087319

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2Br)C(=O)O
• IUPAC Name: 10-bromoanthracene-9-carboxylic acid
• InChIKey: WBDRSGFQJKKJCW-UHFFFAOYSA-N
• INCHI: 1S/C15H9BrO2/c16-14-11-7-3-1-5-9(11)13(15(17)18)10-6-2-4-8-12(10)14/h1-8H,(H,17,18)
• Isómeros SMILES: C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2Br)C(=O)O
• PubChem CID: 4087319
• Peso molecular: 301.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Anthracenes
      • Subclass Anthracenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Anthracenes
• Subclass: Anthracenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenecarboxylic acids
• Alternative Parents: Naphthalenecarboxylic acids Halobenzoic acids 4-halobenzoic acids Aryl bromides Carboxylic acids Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthracene carboxylic acid - 1-naphthalenecarboxylic acid - 1-naphthalenecarboxylic acid or derivatives - Halobenzoic acid - 4-halobenzoic acid - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Aryl bromide - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.
• 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: 301.130 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 299.979 Da
• Monoisotopic Mass: 299.979 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 306.000
• 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