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    CAS 18991-39-4 manufacturers and suppliers on PharmaCompass

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    CAS 18991-39-4

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    CAS 18991-39-4
    Also known as: 18991-39-4, (4-methylphenyl)methyl thiocyanate, 1-methyl-4-(thiocyanatomethyl)benzene, 4-methyl thio benzyl cyanide, Thiocyanic acid, p-methylbenzyl ester, {[(4-methylphenyl)methyl]sulfanyl}carbonitrile
    Molecular Formula
    C9H9NS
    Molecular Weight
    163.24  g/mol
    InChI Key
    DFKZGPBKYUQGAY-UHFFFAOYSA-N
    1 2D Structure

    CAS 18991-39-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4-methylphenyl)methyl thiocyanate
    2.1.2 InChI
    InChI=1S/C9H9NS/c1-8-2-4-9(5-3-8)6-11-7-10/h2-5H,6H2,1H3
    2.1.3 InChI Key
    DFKZGPBKYUQGAY-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)CSC#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 18991-39-4

    2. (4-methylphenyl)methyl Thiocyanate

    3. 1-methyl-4-(thiocyanatomethyl)benzene

    4. 4-methyl Thio Benzyl Cyanide

    5. Thiocyanic Acid, P-methylbenzyl Ester

    6. {[(4-methylphenyl)methyl]sulfanyl}carbonitrile

    7. P-methylbenzyl Thiocyanate

    8. P-xylylsulfocyanat

    9. Schembl7939411

    10. Dtxsid60172419

    11. Zinc6070877

    12. Methyl4,4-biphenyl-r-alanate

    13. Akos006291308

    14. Cs-0036549

    15. Ft-0682178

    16. Thiocyanic Acid (4-methylphenyl)methyl Ester

    17. A815625

    2.3 Create Date
    2005-08-09
    3 Chemical and Physical Properties
    Molecular Weight 163.24 g/mol
    Molecular Formula C9H9NS
    XLogP32.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass163.04557046 g/mol
    Monoisotopic Mass163.04557046 g/mol
    Topological Polar Surface Area49.1 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity150
    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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