Chemical Properties of 4-Bromophenyl isothiocyanate (CAS 1985-12-2)

InChI

InChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

InChI Key

XQACWEBGSZBLRG-UHFFFAOYSA-N

Formula

C7H4BrNS

SMILES

S=C=Nc1ccc(Br)cc1

Molecular Weight¹

214.08

CAS

1985-12-2

Other Names

• Benzene, 1-bromo-4-isothiocyanato-
• Bromobenzene-4-isothiocyanate
• Isothiocyanic acid, p-bromophenyl ester
• Phenylisothiocyanate, 4-bromo
• Trichofytocid
• p-Bromophenyl isothiocyanate

• 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 4-Bromophenyl isothiocyanate.

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
• Joback Method
• McGowan Method
• NIST Webbook

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