2-(4-Imidazolyl)acetonitrile - CAS 18502-05-1

Catalog:	BB014179
Product Name:	2-(4-Imidazolyl)acetonitrile
CAS:	18502-05-1
Synonyms:	2-(1H-imidazol-5-yl)acetonitrile; 2-(1H-imidazol-5-yl)acetonitrile

Technical Data

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Computed Properties

IUPAC Name:	2-(1H-imidazol-5-yl)acetonitrile
Description:	2-(4-Imidazolyl)acetonitrile (CAS# 18502-05-1) is a useful research chemical.
Molecular Weight:	107.11
Molecular Formula:	C5H5N3
Canonical SMILES:	C1=C(NC=N1)CC#N
InChI:	InChI=1S/C5H5N3/c6-2-1-5-3-7-4-8-5/h3-4H,1H2,(H,7,8)
InChI Key:	DQZBHUXBFNBJLX-UHFFFAOYSA-N
Boiling Point:	393.6 °C at 760 mmHg
Density:	1.228 g/cm³
Appearance:	Slightly pale yellow to light brown powder
MDL:	MFCD00070306
LogP:	0.47578

Publication Number	Title	Priority Date
WO-2021102611-A1	An electrochemical method for preparing an amine and/or a nitrile	20191125
TW-202003734-A	Resin composition, laminate, semiconductor wafer with resin composition layer, mounting substrate for semiconductor with resin composition layer, and semiconductor device	20180426
WO-2019208614-A1	Resin composition, laminate, resin composition layer-attached semiconductor wafer, substrate for mounting resin composition layer-attached semiconductor, and semiconductor device	20180426
CN-112004845-A	Resin composition, laminate, semiconductor wafer with resin composition layer, substrate for mounting semiconductor with resin composition layer, and semiconductor device	20180426
EP-3786200-A1	Resin composition, laminate, resin composition layer-attached semiconductor wafer, substrate for mounting resin composition layer-attached semiconductor, and semiconductor device	20180426

PMID	Publication Date	Title	Journal
21686155	20110101	Conformationally constrained histidines in the design of peptidomimetics: strategies for the χ-space control	International journal of molecular sciences

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Related Functional Groups

Nitrogen Compounds

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[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[55877-31-1]
1-Benzofuran-3-carbonitrile
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile

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GHS Hazard Statement:	H301+H311+H331 (14.29%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	112
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	107.048347172
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	107.048347172
Rotatable Bond Count:	1
Topological Polar Surface Area:	52.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.2