2-Bromo-1-methylimidazole - CAS 16681-59-7

Catalog:	BB012318
Product Name:	2-Bromo-1-methylimidazole
CAS:	16681-59-7
Synonyms:	2-bromo-1-methylimidazole; 2-bromo-1-methylimidazole

Technical Data

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Computed Properties

IUPAC Name:	2-bromo-1-methylimidazole
Description:	2-Bromo-1-methylimidazole (CAS# 16681-59-7) is a useful research chemical.
Molecular Weight:	161.00
Molecular Formula:	C4H5BrN2
Canonical SMILES:	CN1C=CN=C1Br
InChI:	InChI=1S/C4H5BrN2/c1-7-3-2-6-4(7)5/h2-3H,1H3
InChI Key:	BANOTGHIHYMTDL-UHFFFAOYSA-N
Boiling Point:	172 °C
Density:	1.649 g/cm³
Appearance:	Liquid
MDL:	MFCD02179525
LogP:	1.18260

Publication Number	Title	Priority Date
CN-113497197-A	Organometallic compound and organic light emitting device including the same	20200406
WO-2021191872-A1	Heteroaryl-substituted macrocyclic flu endonuclease inhibitors	20200326
WO-2021074279-A1	Spiro-fused tricyclic map4k1 inhibitors	20191016
WO-2021067606-A1	Brm targeting compounds and associated methods of use	20191001
WO-2021055612-A1	Substituted imidazole carboxamides and their use in the treatment of medical disorders	20190917

PMID	Publication Date	Title	Journal
21960310	20111121	A Sandmeyer type reaction for bromination of 2-mercapto-1-methyl-imidazoline (N2C4H6S) into 2-bromo-1-methyl-imidazole (N2C4H5Br) in presence of copper(I) bromide	Dalton transactions (Cambridge, England : 2003)

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GHS Hazard Statement:	H302 (97.62%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P310, P321, P330, P332+P313, P362, 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:	159.96361
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	159.96361
Rotatable Bond Count:	0
Topological Polar Surface Area:	17.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.2