4-Iodo-1-methyl-1H-imidazole - CAS 71759-87-0

Catalog:	BB034470
Product Name:	4-Iodo-1-methyl-1H-imidazole
CAS:	71759-87-0
Synonyms:	1H-Imidazole, 4-iodo-1-methyl-; 4-iodo-1-methyl-imidazole

Technical Data

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Computed Properties

IUPAC Name:	4-iodo-1-methylimidazole
Description:	A reagent used in the preparation of PET (positron emission tomography) tracers for imaging brain enzymes.
Molecular Weight:	208
Molecular Formula:	C4H5IN2
Canonical SMILES:	CN1C=C(N=C1)I
InChI:	InChI=1S/C4H5IN2/c1-7-2-4(5)6-3-7/h2-3H,1H3
InChI Key:	HUQSHNLGOKQVHA-UHFFFAOYSA-N
Boiling Point:	299 °C at 760 mmHg
Melting Point:	48-50 °C
Density:	2.07 g/cm³
Appearance:	Pale beige solid
MDL:	MFCD01632214
LogP:	1.02470

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	66.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	207.94975
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	207.94975
Rotatable Bond Count:	0
Topological Polar Surface Area:	17.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7