4-(2-Nitrobenzyl)morpholine - ≥95% , CAS No.67589-21-3

CAS: 67589-21-3 Cat. No.: N1059549 分子式: C₁₁H₁₄N₂O₃ 分子量: 222.240

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

仕様と純度

≥95%

保管条件

Room temperature

純度

≥95%

名前と識別子

• カノニカル・スマイル: C1COCCN1CC2=CC=CC=C2[N+](=O)[O-]
• IUPAC Name: 4-[(2-nitrophenyl)methyl]morpholine
• InChIKey: PIIFPIILUANPKB-UHFFFAOYSA-N
• INCHI: 1S/C11H14N2O3/c14-13(15)11-4-2-1-3-10(11)9-12-5-7-16-8-6-12/h1-4H,5-9H2
• 分子量: 222.240

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylmethylamines Nitroaromatic compounds Benzylamines Aralkylamines Morpholines Trialkylamines Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Organic oxoazanium compounds Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzene - Benzylamine - Nitroaromatic compound - Phenylmethylamine - Aralkylamine - Morpholine - Oxazinane - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Organic nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Dialkyl ether - Oxacycle - Organoheterocyclic compound - Ether - Organic oxoazanium - Organic nitrogen compound - Organonitrogen compound - Organopnictogen compound - Amine - Organic oxygen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

化学的性質と物理的性質

• 分子量: 222.240 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 222.1 Da
• Monoisotopic Mass: 222.1 Da
• Topological Polar Surface Area: 58.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 236.000
• 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