(3-Aminophenyl)(2,3-dihydro-1,4-benzodioxin-6-yl)methanone - ≥97% , CAS No.1177220-28-8

CAS: 1177220-28-8 Cat. No.: A1310343 Molecular Weight: 255.26 PubChem CID: 39357254

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COC2=C(O1)C=CC(=C2)C(=O)C3=CC(=CC=C3)N
• IUPAC Name: (3-aminophenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
• InChIKey: CGYQQXGDGASFPI-UHFFFAOYSA-N
• INCHI: 1S/C15H13NO3/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,6-7,16H2
• Isomeric SMILES: C1COC2=C(O1)C=CC(=C2)C(=O)C3=CC(=CC=C3)N
• PubChem CID: 39357254
• Molecular Weight: 255.26

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 Aniline and substituted anilines Alkyl aryl ethers Para dioxins Oxacyclic compounds Primary amines Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzophenone - Aryl-phenylketone - Benzo-1,4-dioxane - Benzodioxane - Benzoyl - Aniline or substituted anilines - Aryl ketone - Alkyl aryl ether - Para-dioxin - Ketone - Ether - Oxacycle - Organoheterocyclic compound - Primary amine - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - 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: 255.270 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 255.09 Da
• Monoisotopic Mass: 255.09 Da
• Topological Polar Surface Area: 61.600 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