Silimin , CAS No.42003-39-4

CAS: 42003-39-4 Cat. No.: S1067158 Molecular Weight: 223.73 EC Number: 255-621-1 PubChem CID: 362521

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CO[Si]2(OCCN1CCO2)CCl
• IUPAC Name: 1-(chloromethyl)-2,8,9-trioxa-5-aza-1-silabicyclo[3.3.3]undecane
• InChIKey: METVSRFIOHSNJX-UHFFFAOYSA-N
• INCHI: 1S/C7H14ClNO3Si/c8-7-13-10-4-1-9(2-5-11-13)3-6-12-13/h1-7H2
• Isomeric SMILES: C1CO[Si]2(OCCN1CCO2)CCl
• PubChem CID: 362521
• Molecular Weight: 223.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organometallic compounds
    • Class Organometalloid compounds
      • Subclass Organosilicon compounds
        • Level5 Alkoxysilanes
          • Level6 Trialkoxysilanes

• Kingdom: Organic compounds
• Superclass: Organometallic compounds
• Class: Organometalloid compounds
• Subclass: Organosilicon compounds
• Intermediate Tree Nodes: Alkoxysilanes
• Direct Parent: Trialkoxysilanes
• Alternative Parents: Trialkylamines Oxacyclic compounds Organoheterosilanes Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic heteropolycyclic compounds
• Substituents: Trialkoxysilane - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Organic metalloid salt - Azacycle - Oxacycle - Organoheterosilane - Organic salt - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Alkyl chloride - Alkyl halide - Amine - Hydrocarbon derivative - Organohalogen compound - Aliphatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkoxysilanes. These are organosilicon compounds with the general formula RO[Si](R')(OR'')OR''' (R-R''' = aliphatic organyl 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

Chemical and Physical Properties

• Melt Point(°C): 221°
• Molecular Weight: 223.730 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 223.043 Da
• Monoisotopic Mass: 223.043 Da
• Topological Polar Surface Area: 30.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 157.000
• 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

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