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    Chemistry

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    Also known as: 1181267-33-3, Methyl 2-[4-(2-chloroethyl)phenyl]-2-methylpropanoate, Schembl21629639, Bs-46795, Db-101213, Cs-0104347
    Molecular Formula
    C13H17ClO2
    Molecular Weight
    240.72  g/mol
    InChI Key
    VZPVSMUUBFOTAV-UHFFFAOYSA-N
    CAS 1181267-33-3
    1 2D Structure

    CAS 1181267-33-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-[4-(2-chloroethyl)phenyl]-2-methylpropanoate
    2.1.2 InChI
    InChI=1S/C13H17ClO2/c1-13(2,12(15)16-3)11-6-4-10(5-7-11)8-9-14/h4-7H,8-9H2,1-3H3
    2.1.3 InChI Key
    VZPVSMUUBFOTAV-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C)(C1=CC=C(C=C1)CCCl)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1181267-33-3

    2. Methyl 2-[4-(2-chloroethyl)phenyl]-2-methylpropanoate

    3. Schembl21629639

    4. Bs-46795

    5. Db-101213

    6. Cs-0104347

    7. E74528

    8. A929623

    9. 2-[4-(2-chloro-ethyl)-phenyl]-2-methyl-propionic Acid Methylester

    2.3 Create Date
    2015-01-12
    3 Chemical and Physical Properties
    Molecular Weight 240.72 g/mol
    Molecular Formula C13H17ClO2
    XLogP33.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count5
    Exact Mass240.0917075 g/mol
    Monoisotopic Mass240.0917075 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity230
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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