2-Methyl-4-(trifluoromethyl)imidazole - CAS 33468-67-6

Catalog:	BB021726
Product Name:	2-Methyl-4-(trifluoromethyl)imidazole
CAS:	33468-67-6
Synonyms:	2-methyl-5-(trifluoromethyl)-1H-imidazole; 2-methyl-5-(trifluoromethyl)-1H-imidazole

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Computed Properties

IUPAC Name:	2-methyl-5-(trifluoromethyl)-1H-imidazole
Description:	2-Methyl-4-(trifluoromethyl)imidazole (CAS# 33468-67-6) is a useful research chemical.
Molecular Weight:	150.10
Molecular Formula:	C5H5F3N2
Canonical SMILES:	CC1=NC=C(N1)C(F)(F)F
InChI:	InChI=1S/C5H5F3N2/c1-3-9-2-4(10-3)5(6,7)8/h2H,1H3,(H,9,10)
InChI Key:	UTUSYSDVLOWRJA-UHFFFAOYSA-N
Boiling Point:	249 °C
Density:	1.355 g/cm³
MDL:	MFCD10000863
LogP:	1.73690

Publication Number	Title	Priority Date
US-2020190045-A1	Ferroportin inhibitors and methods of use	20181213
WO-2020123850-A1	Ferroportin inhibitors and methods of use	20181213
EP-3894416-A1	Ferroportin inhibitors and methods of use	20181213
US-2020216430-A1	Catalyst-free and redox-neutral innate trifluoromethylation and alkylation of (hetero)aromatics enabled by light	20170929
WO-2019060998-A1	INADEAL TRIFLUOROMETHYLATION EXCLUDING CATALYST AND NEUTRAL TO OXIDOREDUCTION, AND ALKYLATION OF LIGHT-ACTIVATED AROMATIC (HETERO) COMPOUNDS	20170929

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GHS Hazard Statement:	H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	123
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	150.04048265
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	150.04048265
Rotatable Bond Count:	0
Topological Polar Surface Area:	28.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4