Chemical Properties of 2H-1-Benzopyran-2-one, 5,7-dimethoxy- (CAS 487-06-9)

InChI

InChI=1S/C11H10O4/c1-13-7-5-9(14-2)8-3-4-11(12)15-10(8)6-7/h3-6H,1-2H3

InChI Key

NXJCRELRQHZBQA-UHFFFAOYSA-N

Formula

C11H10O4

SMILES

COc1cc(OC)c2ccc(=O)oc2c1

Molecular Weight¹

206.19

CAS

487-06-9

Other Names

• Coumarin, 5,7-dimethoxy-
• Citraptene
• Citropten
• Citroptene
• Limetin
• Limettin
• 5,7-Dimethoxycoumarin
• 5,7-Dimethoxy-2H-chromen-2-one
• 5,7-Dimethoxy-2H-1-benzo-pyran-2-one
• 5,7-Dimethyloxy-2H-1-benzopyran-2-one
• NSC 102793
• 5,7-dimethoxy-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	-3.21		Relay (1.0) Calculated Property
logPoct/wat	1.810		Crippen Calculated Property
McVol	146.110	ml/mol	McGowan Calculated Property
Inp	[1916.00; 1992.80]
Inp	1916.00		NIST
Inp	1992.80		NIST
Inp	1916.00		NIST
Inp	1992.80		NIST
Inp	1916.00		NIST

Cheméo can also estimate Normal Boiling Point Temperature, Normal melting (fusion) point, 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, Ionization energy 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 2H-1-Benzopyran-2-one, 5,7-dimethoxy-.

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
• McGowan Method
• NIST Webbook

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