3-Morpholineethanol, alpha-phenyl- - ≥98% , CAS No.1394042-11-5

CAS: 1394042-11-5 Cat. No.: M972803 Fórmula: C₁₂H₁₇NO₂ Peso molecular: 207.270 Número CE: 978-094-6

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Pureza

≥98%

Nomes e identificadores

• Sorrisos canónicos: C1COCC(N1)CC(C2=CC=CC=C2)O
• IUPAC Name: 2-morpholin-3-yl-1-phenylethanol
• InChIKey: OTPGHSWEBWKQDP-UHFFFAOYSA-N
• INCHI: 1S/C12H17NO2/c14-12(10-4-2-1-3-5-10)8-11-9-15-7-6-13-11/h1-5,11-14H,6-9H2
• Peso molecular: 207.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Classe Organonitrogen compounds
      • Subclass Amines

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Classe: Organonitrogen compounds
• Subclass: Amines
• Intermediate Tree Nodes: Not available
• Direct Parent: Aralkylamines
• Alternative Parents: Morpholines Benzene and substituted derivatives 1,3-aminoalcohols Secondary alcohols Oxacyclic compounds Dialkylamines Dialkyl ethers Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aralkylamine - Monocyclic benzene moiety - Morpholine - Oxazinane - Benzenoid - 1,3-aminoalcohol - Secondary alcohol - Secondary amine - Azacycle - Oxacycle - Ether - Secondary aliphatic amine - Dialkyl ether - Organoheterocyclic compound - Aromatic alcohol - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Alcohol - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl 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

Propriedades químicas e físicas

• Peso molecular: 207.270 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 207.126 Da
• Monoisotopic Mass: 207.126 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 180.000
• 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: 1