(3-Bromophenyl)(2,3-dihydro-1,4-benzodioxin-6-yl)methanone , CAS No.727419-55-8

CAS: 727419-55-8 Cat. No.: B1350756 Molecular Weight: 319.154 PubChem CID: 1519846

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)C(=O)C3=CC(=CC=C3)Br
• IUPAC Name: (3-bromophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
• InChIKey: JVBPEABCTRIHPL-UHFFFAOYSA-N
• INCHI: 1S/C15H11BrO3/c16-12-3-1-2-10(8-12)15(17)11-4-5-13-14(9-11)19-7-6-18-13/h1-5,8-9H,6-7H2
• Isomeric SMILES: C1COC2=C(O1)C=CC(=C2)C(=O)C3=CC(=CC=C3)Br
• PubChem CID: 1519846
• Molecular Weight: 319.154

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Aryl-phenylketones Benzo-1,4-dioxanes Benzoyl derivatives Bromobenzenes Alkyl aryl ethers Para dioxins Aryl bromides Oxacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Benzo-1,4-dioxane - Benzodioxane - Benzoyl - Aryl ketone - Halobenzene - Bromobenzene - Alkyl aryl ether - Para-dioxin - Aryl bromide - Aryl halide - Ketone - Oxacycle - Organoheterocyclic compound - Ether - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organobromide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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: 319.150 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 317.989 Da
• Monoisotopic Mass: 317.989 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 333.000
• 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