4-(9-ANTHROYLOXY)PHENACYL BROMIDE - ≥95% , CAS No.94345-04-7

CAS: 94345-04-7 Cat. No.: P769388 Molecular Weight: 419.2674

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: C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)OC4=CC=C(C=C4)C(=O)CBr
• InChIKey: QHXHFBODVCCJIP-UHFFFAOYSA-N
• INCHI: 1S/C23H15BrO3/c24-14-21(25)15-9-11-18(12-10-15)27-23(26)22-19-7-3-1-5-16(19)13-17-6-2-4-8-20(17)22/h1-13H,14H2
• Isomeric SMILES: C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)OC4=CC=C(C=C4)C(=O)CBr
• Molecular Weight: 419.2674

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Anthracenes
• Subclass: Anthracenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthracenecarboxylic acids
• Alternative Parents: Naphthalenecarboxylic acids and derivatives Alkyl-phenylketones Phenol esters Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Alpha-haloketones Carboxylic acid esters Monocarboxylic acids and derivatives Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Anthracene carboxylic acid - Alkyl-phenylketone - 1-naphthalenecarboxylic acid or derivatives - Phenol ester - Phenylketone - Phenoxy compound - Benzoyl - Aryl alkyl ketone - Aryl ketone - Monocyclic benzene moiety - Alpha-haloketone - Carboxylic acid ester - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organobromide - Organooxygen compound - Alkyl bromide - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Alkyl halide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: 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

Chemical and Physical Properties

• Boil Point(°C): 597.4±30.0°C(Predicted)
• Molecular Weight: 419.300 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 418.02 Da
• Monoisotopic Mass: 418.02 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 518.000
• 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