(3S)-4-chloro-3-trimethylsilyloxybutanenitrile , CAS No.727382-14-1

CAS: 727382-14-1 Cat. No.: S1247901 Molecular Weight: 191.73 PubChem CID: 11217746

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C[Si](C)(C)OC(CC#N)CCl
• IUPAC Name: (3S)-4-chloro-3-trimethylsilyloxybutanenitrile
• InChIKey: FLYSOKSACGLOAO-ZETCQYMHSA-N
• INCHI: 1S/C7H14ClNOSi/c1-11(2,3)10-7(6-8)4-5-9/h7H,4,6H2,1-3H3/t7-/m0/s1
• Isomeric SMILES: C[Si](C)(C)O[C@@H](CC#N)CCl
• PubChem CID: 11217746
• Molecular Weight: 191.73

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organometallic compounds
    • Class Organometalloid compounds
      • Subclass Organosilicon compounds
        • Level5 Organoheterosilanes
          • Level6 Trialkylheterosilanes

• Kingdom: Organic compounds
• Superclass: Organometallic compounds
• Class: Organometalloid compounds
• Subclass: Organosilicon compounds
• Intermediate Tree Nodes: Organoheterosilanes
• Direct Parent: Trialkylheterosilanes
• Alternative Parents: Silyl ethers Organic metalloid salts Nitriles Organooxygen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Trialkylheterosilane - Silyl ether - Carbonitrile - Nitrile - Organic metalloid salt - Alkyl halide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Hydrocarbon derivative - Organic oxygen compound - Cyanide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as trialkylheterosilanes. These are organoheterosilanes, bearing a silicon atom linked to three alkyl groups and one heteroatom.
• 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: 191.730 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 191.053 Da
• Monoisotopic Mass: 191.053 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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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