Chemical Properties of 5-Methoxybenzofurazan, 1-oxide (CAS 7791-49-3)

InChI

InChI=1S/C7H6N2O3/c1-11-5-2-3-7-6(4-5)8-12-9(7)10/h2-4H,1H3

InChI Key

ABSKHUSUHODMEL-UHFFFAOYSA-N

Formula

C7H6N2O3

SMILES

COc1ccc2c(c1)no[n+]2[O-]

Molecular Weight¹

166.13

CAS

7791-49-3

Other Names

• 5-Methoxy-2,1,3-benzoxadiazole 1-oxide
• Benzofurazan, 5-methoxy-, 1-oxide
• 5-Methoxybenzofuran-1-oxide

• Δ_cH°_solid : Standard solid enthalpy of combustion (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fH°_solid : Solid phase enthalpy of formation at standard conditions (kJ/mol).
• Δ_subH° : Enthalpy of sublimation at standard conditions (kJ/mol).
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ΔcH°solid	-3664.40 ± 3.20	kJ/mol	NIST
ΔfH°gas	148.30 ± 3.70	kJ/mol	NIST
ΔfH°solid	52.30 ± 3.30	kJ/mol	NIST
ΔsubH°	[96.00; 96.00]	kJ/mol
ΔsubH°	96.00 ± 1.60	kJ/mol	NIST
ΔsubH°	96.00 ± 1.60	kJ/mol	NIST
logPoct/wat	0.470		Crippen Calculated Property
McVol	108.140	ml/mol	McGowan Calculated Property

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, Critical Temperature, Critical Pressure, Critical Volume, Enthalpy of vaporization at standard conditions, Standard Gibbs free energy of formation, Acentric Factor, Ionization energy, Log10 of Water solubility in mol/l 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 5-Methoxybenzofurazan, 1-oxide.

Sources

• 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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