Name: 1-(1H-Imidazol-4-yl)-ethanone HCl
SKU: 61985-25-9

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Basic Information

Molecular Structure:
CAS No.:	61985-25-9
Name:	1-(1H-Imidazol-4-yl)-ethanone HCl
Article Data:	9

Formula:	C₅H₆N₂O
Molecular Weight:	110.115
Synonyms:	4-Acetylimidazole;1-(1H-Imidazol-4-yl)- (9CI);
Density:	1.19 g/cm³
Melting Point:	169-170℃
Boiling Point:	329.422 °C at 760 mmHg
Flash Point:	157.382 °C
PSA:	45.75000
LogP:	1.41430

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Specification

The 1-(1H-Imidazol-4-yl)-ethanone HCl, with the CAS registry number of 61985-25-9, is also known as 1-(1H-Imidazol-4-yl)- (9CI) and Ethanone, 1-(1H-imidazol-5-yl)-. It belongs to the product categories of Acetylgroup; Pharmacetical. This chemical's molecular formula is C₅H₆N₂O and molecular weight is 110.11394. What's more, its IUPAC name is 1-(1H-Imidazol-5-yl)ethanone.

Physical properties about 1-(1H-Imidazol-4-yl)-ethanone HCl are: (1)ACD/LogP: 0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.032; (4)ACD/LogD (pH 7.4): 0.037; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.654; (8)ACD/KOC (pH 7.4): 24.948; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.75 Å²; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 28.805 cm³; (15)Molar Volume: 92.51 cm³; (16)Polarizability: 11.419×10^-24 cm³; (17)Surface Tension: 50.172 dyne/cm; (18)Density: 1.19 g/cm³; (19)Flash Point: 157.382 °C; (20)Enthalpy of Vaporization: 57.19 kJ/mol; (21)Boiling Point: 329.422 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)c1c[nH]cn1
(2) InChI: InChI=1/C5H6N2O/c1-4(8)5-2-6-3-7-5/h2-3H,1H3,(H,6,7)
(3) InChIKey: TUFOJIVMBHBZRQ-UHFFFAOYAQ