(3-oxociclohexil)carbamato de bencilo - ≥98% , CAS No.320590-29-2

CAS: 320590-29-2 Cat. No.: B192712 Peso molecular: 247.29

GRADE & PURITY ≥98%

Storage

Temperatura ambiente

Shipped In

Normal

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Temperatura ambiente

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488196564
• Sonrisas canónicas: C1CC(CC(=O)C1)NC(=O)OCC2=CC=CC=C2
• IUPAC Name: benzyl N-(3-oxocyclohexyl)carbamate
• InChIKey: NDTIOGCPRWWFJC-UHFFFAOYSA-N
• INCHI: 1S/C14H17NO3/c16-13-8-4-7-12(9-13)15-14(17)18-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,15,17)
• Isómeros SMILES: C1CC(CC(=O)C1)NC(=O)OCC2=CC=CC=C2
• Peso molecular: 247.29
• Reaxy-Rn: 8694095
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8694095&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Carbamate esters Cyclic ketones Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyloxycarbonyl - Carbamic acid ester - Cyclic ketone - Ketone - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Propiedades químicas y físicas

• Peso molecular: 247.290 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 247.121 Da
• Monoisotopic Mass: 247.121 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 297.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1