Chemical Properties of Benzothiazol-2-ylacetonitrile

InChI

InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2

InChI Key

ZMZSYUSDGRJZNT-UHFFFAOYSA-N

Formula

C9H6N2S

SMILES

N#CCc1nc2ccccc2s1

Molecular Weight¹

174.23

Other Names

• Benzothiazol-2-ylacetonitrile

• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• T_boil : Normal Boiling Point Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Cheméo can also estimate Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of formation at standard conditions, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor 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

Find more compounds similar to Benzothiazol-2-ylacetonitrile.

Sources

• Cheméo Relay (1.0)
• Cheméo Relay (1.0, beta) Beta: served but experimental, data-limited and below our cross-validation release bar; the Joback value is recommended where available.
• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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