Chemical Properties of Methyl 2-isothiocyanato-3-phenylpropionate (CAS 68521-58-4)

Methyl 2-isothiocyanato-3-phenylpropionate

InChI
InChI=1S/C11H11NO2S/c1-14-11(13)10(12-8-15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChI Key
XIAZBEQOUOVUEY-UHFFFAOYSA-N
Formula
C11H11NO2S
SMILES
COC(=O)C(Cc1ccccc1)N=C=S
Molecular Weight1
221.28
CAS
68521-58-4
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Physical Properties

Property Value Unit Source
ΔvapH° 82.58 kJ/mol Relay (1.0) Calculated Property
log10WS -3.14 Relay (1.0) Calculated Property
logPoct/wat 1.873 Crippen Calculated Property
McVol 167.260 ml/mol McGowan Calculated Property
Tboil 549.55 K Relay (1.0) Calculated Property

Cheméo can also estimate Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy for this compound, but they fall outside the models' validated range, so they are not shown here. Open the prediction tool to compute them on demand.

Similar Compounds

2-Isothiocyanato-3-phenyl-propionic acid ethyl ester. DL-Phenylalanine, N-dimethylaminomethylene-, methyl ester. Phenylalanine-N-carboxylic acid dimethyl ester. p-Fluoro-L-phenylalanine, N-dimethylaminomethylene-, methyl ester. DL-Phenylalanine, N-dimethylaminomethylene-, ethyl ester. D-p-Chlorophenylalanine, N-dimethylaminomethylene-, methyl ester. p-Fluoro-L-phenylalanine, N-dimethylaminomethylene-, ethyl ester. 4-Benzyl-2,5-oxazolidinedione. D-p-Chlorophenylalanine, N-dimethylaminomethylene-, ethyl ester. DL-Phenylalanine, N-dimethylaminomethylene-, butyl ester. l-Phenylalanine, N-(m-toluoyl)-, methyl ester. D-p-Chlorophenylalanine, N-dimethylaminomethylene-, butyl ester. 2-([(Dimethylamino)methylene]amino)-3-(3-chloro-4-methyloxy-phenyl)propanoic acid, methyl ester. L-Phenylalanine, N-acetyl-, methyl ester. L-Tyrosine, N,O-bis(pivaloyl)-, methyl ester.

Find more compounds similar to Methyl 2-isothiocyanato-3-phenylpropionate.

Sources

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