1-(4-(Benzyloxy)-5-methoxy-2-nitrophenyl)ethanone - ≥95% , CAS No.75665-88-2

CAS: 75665-88-2 Cat. No.: B1042487 Molecular Weight: 301.29 PubChem CID: 53486760

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC(=C(C=C1[N+](=O)[O-])OCC2=CC=CC=C2)OC
• IUPAC Name: 1-(5-methoxy-2-nitro-4-phenylmethoxyphenyl)ethanone
• InChIKey: TYWOWCDENNDOES-UHFFFAOYSA-N
• INCHI: 1S/C16H15NO5/c1-11(18)13-8-15(21-2)16(9-14(13)17(19)20)22-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3
• Isomeric SMILES: CC(=O)C1=CC(=C(C=C1[N+](=O)[O-])OCC2=CC=CC=C2)OC
• PubChem CID: 53486760
• Molecular Weight: 301.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Nitrophenyl ethers Acetophenones Methoxyanilines Anisoles Aryl alkyl ketones Benzoyl derivatives Phenoxy compounds Methoxybenzenes Nitroaromatic compounds Alkyl aryl ethers Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Organic salts Organic zwitterions Organonitrogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenyl ether - Acetophenone - Nitrobenzene - Methoxyaniline - Phenoxy compound - Nitroaromatic compound - Phenol ether - Anisole - Aryl alkyl ketone - Methoxybenzene - Benzoyl - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - C-nitro compound - Organic nitro compound - Ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Organopnictogen compound - Organic nitrogen compound - Organic salt - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Organic zwitterion - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Chemical and Physical Properties

• Molecular Weight: 301.290 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 301.095 Da
• Monoisotopic Mass: 301.095 Da
• Topological Polar Surface Area: 81.400 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 388.000
• 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