InChI=1/C5H8I4/c6-1-5(2-7,3-8)4-9/h1-4H2

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Inherent Properties, Identifiers and References

ChemSpider ID:	66350
Empirical Formula:	C₅H₈I₄
Molecular Weight:	575.7349
Nominal Mass:	576 Da
Average Mass:	575.7349 Da
Monoisotopic Mass:	575.68044 Da

Systematic Name:

1,3-diiodo-2,2-bis(iodomethyl)propane

SMILES:

ICC(CI)(CI)CI Copy

InChI:

InChI=1/C5H8I4/c6-1-5(2-7,3-8)4-9/h1-4H2 Copy

InChIKey:

HPMGSGCDKVCZHC-UHFFFAOYAZ

Std. InChI:

InChI=1S/C5H8I4/c6-1-5(2-7,3-8)4-9/h1-4H2 Copy

Std. InChIKey:

HPMGSGCDKVCZHC-UHFFFAOYSA-N

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Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
NMRShiftDB

ACD/LogP:	5.39	# of Rule of 5 Violations:	2
ACD/LogD (pH 5.5):	5.39	ACD/LogD (pH 7.4):	5.39
ACD/BCF (pH 5.5):	7307.37	ACD/BCF (pH 7.4):	7307.37
ACD/KOC (pH 5.5):	20289.48	ACD/KOC (pH 7.4):	20289.48
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	4	Polar Surface Area:	0 Å²
Index of Refraction:	1.764	Molar Refractivity:	77.05 cm³
Molar Volume:	186.4 cm³	Polarizability:	30.54 10^-24cm³
Surface Tension:	61.5 dyne/cm	Density:	3.088 g/cm³
Flash Point:	281.8 °C	Enthalpy of Vaporization:	73.63 kJ/mol
Boiling Point:	497.4 °C at 760 mmHg	Vapour Pressure:	1.53E-09 mmHg at 25°C

SimBioSys LASSO

RSC Databases

Royal Society of Chemistry