3-(Dichloromethylsilyl)propyl 2-propenoate , CAS No.71550-63-5

CAS: 71550-63-5 Cat. No.: D1044071 Molecular Weight: 227.16 PubChem CID: 9964588

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C[Si](CCCOC(=O)C=C)(Cl)Cl
• IUPAC Name: 3-[dichloro(methyl)silyl]propyl prop-2-enoate
• InChIKey: GBAQKTTVWCCNHH-UHFFFAOYSA-N
• INCHI: 1S/C7H12Cl2O2Si/c1-3-7(10)11-5-4-6-12(2,8)9/h3H,1,4-6H2,2H3
• Isomeric SMILES: C[Si](CCCOC(=O)C=C)(Cl)Cl
• PubChem CID: 9964588
• Molecular Weight: 227.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Acrylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Acrylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acrylic acid esters
• Alternative Parents: Enoate esters Organochlorosilanes Organic metalloid salts Monocarboxylic acids and derivatives Alkylhalosilanes Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acrylic acid ester - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Carboxylic acid ester - Organoheterosilane - Organochlorosilane - Monocarboxylic acid or derivatives - Alkylhalosilane - Organic metalloid salt - Carbonyl group - Hydrocarbon derivative - Organosilicon compound - Organooxygen compound - Organic metalloid moeity - Organic oxide - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as acrylic acid esters. These are organic compounds containing and ester acrylic acid (CH2=CHC(=O)OH).
• 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

• Boil Point(°C): 73°/0.1mm
• Molecular Weight: 227.160 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 225.998 Da
• Monoisotopic Mass: 225.998 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 171.000
• 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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