((4-Bromo-3-methylphenyl)carbonyl)morpholine - ≥97% , CAS No.149105-06-6

CAS: 149105-06-6 Cat. No.: B181611 Molecular Weight: 284.1

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)C(=O)N2CCOCC2)Br
• IUPAC Name: (4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
• InChIKey: SGINYRFXUUMFLE-UHFFFAOYSA-N
• INCHI: 1S/C12H14BrNO2/c1-9-8-10(2-3-11(9)13)12(15)14-4-6-16-7-5-14/h2-3,8H,4-7H2,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)C(=O)N2CCOCC2)Br
• Molecular Weight: 284.1
• Reaxy-Rn: 22133659
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22133659&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Toluamides
          • Level6 m-Toluamides
            • Level7 N,N-dialkyl-m-toluamides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Toluamides - m-Toluamides
• Direct Parent: N,N-dialkyl-m-toluamides
• Alternative Parents: 4-halobenzoic acids and derivatives Morpholine carboxylic acids and derivatives Benzamides Benzoyl derivatives Bromobenzenes Aryl bromides Tertiary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N,n-dialkyl-m-toluamide - Halobenzoic acid or derivatives - 4-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Oxazinane - Morpholine - Tertiary carboxylic acid amide - Carboxamide group - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n,n-dialkyl-m-toluamides. These are aromatic that contain a m-toluamide, where the carboxamide group is N- substituted with two alkyl chains.
• 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: 284.150 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 283.021 Da
• Monoisotopic Mass: 283.021 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 253.000
• 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