5-Acetylimidazole - CAS 61985-25-9

Catalog:	BB031365
Product Name:	5-Acetylimidazole
CAS:	61985-25-9
Synonyms:	1-(1H-imidazol-5-yl)ethanone; 1-(1H-imidazol-5-yl)ethanone

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-(1H-imidazol-5-yl)ethanone
Description:	5-Acetylimidazole (CAS# 61985-25-9) is a photochemical compound isolated from the essential oil of Mirabilis Jalapa root.
Molecular Weight:	110.11
Molecular Formula:	C5H6N2O
Canonical SMILES:	CC(=O)C1=CN=CN1
InChI:	InChI=1S/C5H6N2O/c1-4(8)5-2-6-3-7-5/h2-3H,1H3,(H,6,7)
InChI Key:	TUFOJIVMBHBZRQ-UHFFFAOYSA-N
Boiling Point:	329.422 °C at 760 mmHg
Density:	1.19 g/cm³
Appearance:	Solid
LogP:	1.41430

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[55441-25-3]
1-(2-Cyanophenyl)urea
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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:	103
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	110.048012819
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	110.048012819
Rotatable Bond Count:	1
Topological Polar Surface Area:	45.8 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1