Morpholine, 2-((2-ethoxyphenoxy)phenylmethyl)-, methanesulfonate - ≥97% , CAS No.93851-87-7

CAS: 93851-87-7 Cat. No.: M1046294 Molecular Weight: 409.51 PubChem CID: 6917839

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3.CS(=O)(=O)O
• IUPAC Name: 2-[(2-ethoxyphenoxy)-phenylmethyl]morpholine;methanesulfonic acid
• InChIKey: CGTZMJIMMUNLQD-UHFFFAOYSA-N
• INCHI: 1S/C19H23NO3.CH4O3S/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18;1-5(2,3)4/h3-11,18-20H,2,12-14H2,1H3;1H3,(H,2,3,4)
• Isomeric SMILES: CCOC1=CC=CC=C1OC(C2CNCCO2)C3=CC=CC=C3.CS(=O)(=O)O
• PubChem CID: 6917839
• Molecular Weight: 409.51

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Aralkylamines Alkyl aryl ethers Morpholines Sulfonyls Organosulfonic acids Methanesulfonates Alkanesulfonic acids Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Not available
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Morpholine - Oxazinane - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Azacycle - Oxacycle - Secondary amine - Organoheterocyclic compound - Secondary aliphatic amine - Dialkyl ether - Ether - Amine - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organooxygen compound - Organic oxygen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a 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

Chemical and Physical Properties

• Molecular Weight: 409.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 409.156 Da
• Monoisotopic Mass: 409.156 Da
• Topological Polar Surface Area: 102.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 425.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 2
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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