N-methyl-N-(oxan-4-yl)carbamoyl chloride - ≥95% , CAS No.220641-84-9

CAS: 220641-84-9 Cat. No.: N979329 Molecular Weight: 177.630 EC Number: 821-622-6

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(C1CCOCC1)C(=O)Cl
• IUPAC Name: N-methyl-N-(oxan-4-yl)carbamoyl chloride
• InChIKey: RWFUXLPVGAMXEF-UHFFFAOYSA-N
• INCHI: 1S/C7H12ClNO2/c1-9(7(8)10)6-2-4-11-5-3-6/h6H,2-5H2,1H3
• Molecular Weight: 177.630

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Oxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Oxanes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxanes
• Alternative Parents: Carbamic acid halides Oxacyclic compounds Dialkyl ethers Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Oxane - Carbamic acid halide - Carbamic acid derivative - Dialkyl ether - Ether - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as oxanes. These are compounds containing an oxane (tetrahydropyran) ring, which is a six-member saturated aliphatic heterocycle with one oxygen atom and five carbon atoms.
• 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: 177.630 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 177.056 Da
• Monoisotopic Mass: 177.056 Da
• Topological Polar Surface Area: 29.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 145.000
• 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