Chemical Properties of 6-Nitrocoumarin (CAS 2725-81-7)

InChI

InChI=1S/C9H5NO4/c11-9-4-1-6-5-7(10(12)13)2-3-8(6)14-9/h1-5H

InChI Key

RMERXEXZXIVNBF-UHFFFAOYSA-N

Formula

C9H5NO4

SMILES

O=c1ccc2cc([N+](=O)[O-])ccc2o1

Molecular Weight¹

191.14

CAS

2725-81-7

Other Names

• 2H-1-Benzopyran-2-one, 6-nitro-
• 6-nitro-2-benzopyrone

• 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.
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
log10WS	-7.08		Crippen Calculated Property
logPoct/wat	1.701		Crippen Calculated Property
McVol	123.610	ml/mol	McGowan Calculated Property
Inp	[313.44; 1889.00]
Inp	1795.00		NIST
Inp	1805.00		NIST
Inp	1875.00		NIST
Inp	1889.00		NIST
Inp	313.44		NIST
Inp	313.75		NIST
Inp	1795.00		NIST

Similar Compounds

Find more compounds similar to 6-Nitrocoumarin.

Sources

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

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