InChI=1/C18H19NO3.ClH/c1-19(2)11-12-21-18(20)17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)22-17;/h3-10,17H,11-12H2,1-2H3;1H

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Search term: OXJRPIUEFMWVOI-UHFFFAOYAH
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Inherent Properties, Identifiers and References

ChemSpider ID:	171896
Empirical Formula:	C₁₈H₂₀ClNO₃
Molecular Weight:	333.8093
Nominal Mass:	333 Da
Average Mass:	333.8093 Da
Monoisotopic Mass:	333.113171 Da

Systematic Name:

2-(dimethylamino)ethyl 6H-benzo[c]chromene-6-carboxylate hydrochloride (1:1)

SMILES:

Cl.O=C(OCCN(C)C)C3Oc1ccccc1c2c3cccc2 Copy

InChI:

InChI=1/C18H19NO3.ClH/c1-19(2)11-12-21-18(20)17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)22-17;/h3-10,17H,11-12H2,1-2H3;1H Copy

InChIKey:

OXJRPIUEFMWVOI-UHFFFAOYAH

Std. InChI:

InChI=1S/C18H19NO3.ClH/c1-19(2)11-12-21-18(20)17-15-9-4-3-7-13(15)14-8-5-6-10-16(14)22-17;/h3-10,17H,11-12H2,1-2H3;1H Copy

Std. InChIKey:

OXJRPIUEFMWVOI-UHFFFAOYSA-N

Patents

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	3.41	# of Rule of 5 Violations:	0
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:	4	#H bond donors:	0
#Freely Rotating Bonds:	5	Polar Surface Area:	38.77 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	227.5 °C	Enthalpy of Vaporization:	71.18 kJ/mol
Boiling Point:	452.6 °C at 760 mmHg	Vapour Pressure:	2.22E-08 mmHg at 25°C

RSC Databases

Royal Society of Chemistry