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2-Hydroxy-2,4,6-cycloheptatrien-1-one sodium salt

ChemSpider ID: 14601987
Molecular Formula: C₇H₆NaO₂
Average mass: 145.110596 Da
Monoisotopic mass: 145.026001 Da
Systematic name
SMILES and InChIs

SMILES:

[Na+].O\C1=C\C=C/C=C\C1=O Copied

Std. InChI:

InChI=1S/C7H6O2.Na/c8-6-4-2-1-3-5-7(6)9;/h1-5H,(H,8,9);/q;+1 Copied

Std. InChIKey:

TVJTZDVUEBDLQP-UHFFFAOYSA-N Copied
Cite this record
CSID:14601987, http://www.chemspider.com/Chemical-Structure.14601987.html (accessed 03:41, May 24, 2012) Copied

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Properties

Predicted - ACD/Labs
Predicted - ChemAxon

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:		# of Rule of 5 Violations:
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	1	Polar Surface Area:	37.3 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	°C	Enthalpy of Vaporization:	kJ/mol
Boiling Point:	°C at 760 mmHg	Vapour Pressure:	mmHg at 25°C

Click to predict properties on the Chemicalize site

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