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62246-53-1

62246-53-1 structural image
Product Name: Ethyl 2-isothiocyanato-3-phenylpropanoate
Formula: C12H13NO2S
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CHEMICAL AND PHYSICAL PROPERTIES

Kovats Retention Index 1733.3

COMPUTED DESCRIPTORS

Molecular Weight 235.30 g/mol
XLogP3 4
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 4
Rotatable Bond Count 6
Exact Mass 235.06669983 g/mol
Monoisotopic Mass 235.06669983 g/mol
Topological Polar Surface Area 70.8 Ų
Heavy Atom Count 16
Formal Charge 0
Complexity 268
Isotope Atom Count 0
Defined Atom Stereocenter Count 0
Undefined Atom Stereocenter Count 1
Defined Bond Stereocenter Count 0
Undefined Bond Stereocenter Count 0
Covalently-Bonded Unit Count 1
Compound Is Canonicalized Yes