Chemical Properties of 1-(Isocyanatomethyl)-4-(methyloxy)benzene (CAS 56651-60-6)

InChI

InChI=1S/C9H9NO2/c1-12-9-4-2-8(3-5-9)6-10-7-11/h2-5H,6H2,1H3

InChI Key

QRBHVARIMDDOOV-UHFFFAOYSA-N

Formula

C9H9NO2

SMILES

COc1ccc(CN=C=O)cc1

Molecular Weight¹

163.17

CAS

56651-60-6

• 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).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
IE	8.34	eV	Relay (1.0) Calculated Property
log10WS	-2.37		Relay (1.0) Calculated Property
logPoct/wat	1.531		Crippen Calculated Property
McVol	127.030	ml/mol	McGowan Calculated Property
Inp	[1385.50; 1385.50]
Inp	1385.50		NIST
Inp	1385.50		NIST
Tboil	530.35	K	Relay (1.0) Calculated Property
Tc	718.13	K	Relay (1.0) Calculated Property
Tfus	277.39	K	Relay (1.0) Calculated Property

Cheméo can also estimate 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 1-(Isocyanatomethyl)-4-(methyloxy)benzene.

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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