1-Boc-imidazole - CAS 49761-82-2

Catalog:	BB026818
Product Name:	1-Boc-imidazole
CAS:	49761-82-2
Synonyms:	1-imidazolecarboxylic acid tert-butyl ester; tert-butyl imidazole-1-carboxylate

Technical Data

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Computed Properties

IUPAC Name:	tert-butyl imidazole-1-carboxylate
Description:	1-Boc-imidazole (CAS# 49761-82-2) is a useful research chemical.
Molecular Weight:	168.19
Molecular Formula:	C8H12N2O2
Canonical SMILES:	CC(C)(C)OC(=O)N1C=CN=C1
InChI:	InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)10-5-4-9-6-10/h4-6H,1-3H3
InChI Key:	MTBKGWHHOBJMHJ-UHFFFAOYSA-N
Boiling Point:	147-150 °C (lit.)
Density:	1.08 g/cm³
MDL:	MFCD00014497
LogP:	1.66630

Publication Number	Title	Priority Date
US-2021284773-A1	Radiation-sensitive resin composition, method for forming pattern, and method for producing monomeric compound	20200311
JP-2021143218-A	A resin composition and a method for producing a heat-reversible crosslinkable molded product using the resin composition.	20200310
WO-2021132577-A1	Acylsulfamide compound and pharmaceutical use therefor	20191227
WO-2021121387-A1	Application of compound in drug preparation	20191219
KR-102186921-B1	Terpolymer, process of synthesizing thepolymer, anti-reflection filim including the terpolymer and application thereof	20191218

PMID	Publication Date	Title	Journal
21581998	20090128	tert-Butyl imidazole-1-carboxyl-ate	Acta crystallographica. Section E, Structure reports online

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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, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	174
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	168.089877630
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	168.089877630
Rotatable Bond Count:	2
Topological Polar Surface Area:	44.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1