4-(3-Bromo-5-fluorobenzoyl)morpholine - ≥98% , CAS No.1329457-16-0

CAS: 1329457-16-0 Cat. No.: B995486 Formule: C₁₁H₁₁BrFNO₂ Poids moléculaire: 288.113 PubChem CID: 60768483

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Room temperature

Pureté

≥98%

Noms et identifiants

Sourires canoniques

C1COCCN1C(=O)C2=CC(=CC(=C2)Br)F

IUPAC Name

(3-bromo-5-fluorophenyl)-morpholin-4-ylmethanone

InChIKey

GKWMVMQVKKECNY-UHFFFAOYSA-N

INCHI

1S/C11H11BrFNO2/c12-9-5-8(6-10(13)7-9)11(15)14-1-3-16-4-2-14/h5-7H,1-4H2

Isomères SMILES

C1COCCN1C(=O)C2=CC(=CC(=C2)Br)F

PubChem CID

60768483

Poids moléculaire

288.113

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Halobenzoic acids and derivatives
          • Level6 3-halobenzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Halobenzoic acids and derivatives
• Direct Parent: 3-halobenzoic acids and derivatives
• Alternative Parents: Benzamides Morpholine carboxylic acids and derivatives Benzoyl derivatives Bromobenzenes Fluorobenzenes Aryl bromides Aryl fluorides Tertiary carboxylic acid amides Amino acids and derivatives Tertiary amines Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Organobromides Organofluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-halobenzoic acid or derivatives - Benzamide - Morpholine-4-carboxylic acid or derivatives - Benzoyl - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Morpholine - Oxazinane - Tertiary carboxylic acid amide - Tertiary amine - Amino acid or derivatives - Carboxamide group - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organonitrogen compound - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organobromide - Hydrocarbon derivative - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
• 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

Propriétés chimiques et physiques

• Poids moléculaire: 288.110 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 286.996 Da
• Monoisotopic Mass: 286.996 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 258.000
• 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