InChI=1/C9H12FN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H

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Inherent Properties, Identifiers and References

ChemSpider ID:	107731
Empirical Formula:	C₉H₁₃ClFN
Molecular Weight:	189.6576
Nominal Mass:	189 Da
Average Mass:	189.6576 Da
Monoisotopic Mass:	189.072055 Da

Systematic Name:

1-(4-fluorophenyl)propan-2-amine hydrochloride (1:1)

SMILES:

Fc1ccc(cc1)CC(N)C.Cl Copy

InChI:

InChI=1/C9H12FN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H Copy

InChIKey:

GKWYMWZWSCKSMT-UHFFFAOYAN

Std. InChI:

InChI=1S/C9H12FN.ClH/c1-7(11)6-8-2-4-9(10)5-3-8;/h2-5,7H,6,11H2,1H3;1H Copy

Std. InChIKey:

GKWYMWZWSCKSMT-UHFFFAOYSA-N

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	1.86	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.22	ACD/LogD (pH 7.4):	-0.53
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	1	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	3.24 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	93.6 °C	Enthalpy of Vaporization:	45.15 kJ/mol
Boiling Point:	215.2 °C at 760 mmHg	Vapour Pressure:	0.15 mmHg at 25°C

RSC Databases

Royal Society of Chemistry