Methyl 3-bromo-4-morpholinobenzoate - ≥98% , CAS No.1131622-56-4

CAS: 1131622-56-4 Cat. No.: M1357148 Molecular Weight: 300.15

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC(=O)C1=CC(=C(C=C1)N2CCOCC2)Br
• IUPAC Name: methyl 3-bromo-4-morpholin-4-ylbenzoate
• InChIKey: LUCMWMVNYIUSOJ-UHFFFAOYSA-N
• INCHI: 1S/C12H14BrNO3/c1-16-12(15)9-2-3-11(10(13)8-9)14-4-6-17-7-5-14/h2-3,8H,4-7H2,1H3
• Molecular Weight: 300.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: 3-halobenzoic acids and derivatives Aminobenzoic acids and derivatives Benzoic acid esters 2-bromoanilines Benzoyl derivatives Dialkylarylamines Bromobenzenes Aryl bromides Methyl esters Amino acids and derivatives Azacyclic compounds Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organobromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylmorpholine - Aminobenzoic acid or derivatives - Benzoate ester - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoyl - 2-bromoaniline - Dialkylarylamine - Aniline or substituted anilines - Bromobenzene - Halobenzene - Benzenoid - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Methyl ester - Amino acid or derivatives - Tertiary amine - Carboxylic acid ester - Ether - Dialkyl ether - Azacycle - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Amine - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Organohalogen compound - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.
• 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: 300.150 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 299.016 Da
• Monoisotopic Mass: 299.016 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 268.000
• 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