Chemical Properties of Benzofurazan, 4-nitro-, 1-oxide (CAS 18771-85-2)

InChI

InChI=1S/C6H3N3O4/c10-8(11)4-2-1-3-5-6(4)7-13-9(5)12/h1-3H

InChI Key

XUCKCDGEIRMZPM-UHFFFAOYSA-N

Formula

C6H3N3O4

SMILES

O=[N+]([O-])c1cccc2c1no[n+]2[O-]

Molecular Weight¹

181.11

CAS

18771-85-2

Other Names

• 4-Nitrobenzofuroxan
• B2789
• Nitrobenzofuroxan
• 2,1,3-Benzoxadiazole, 4-nitro-, 1-oxide
• 4-Nitrobenzofuroxan-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).
• log₁₀WS : Log10 of Water solubility in mol/l.
• 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	-2992.40 ± 1.90	kJ/mol	NIST
ΔfH°gas	299.90 ± 2.60	kJ/mol	NIST
ΔfH°solid	202.60 ± 2.10	kJ/mol	NIST
ΔsubH°	[97.30; 97.30]	kJ/mol
ΔsubH°	97.30 ± 1.60	kJ/mol	NIST
ΔsubH°	97.30 ± 1.60	kJ/mol	NIST
log10WS	-8.95		Crippen Calculated Property
logPoct/wat	0.369		Crippen Calculated Property
McVol	105.600	ml/mol	McGowan Calculated Property

Similar Compounds

Find more compounds similar to Benzofurazan, 4-nitro-, 1-oxide.

Sources

• Crippen Method
• Crippen Method
• McGowan Method
• NIST Webbook

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