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Name |
2-Propen-1-one,1-(1H-imidazol-1-yl)-3-phenyl- |
EINECS | 221-036-5 |
CAS No. | 2979-51-3 | Density | 1.09g/cm3 |
PSA | 34.89000 | LogP | 2.23670 |
Solubility | N/A | Melting Point |
127-133 °C
|
Formula | C12H10N2O | Boiling Point | 391.8 °C at 760 mmHg |
Molecular Weight | 198.224 | Flash Point | 190.7 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | 22 | |
Molecular Structure | Hazard Symbols | Xn | |
Synonyms |
1H-Imidazole,1-(1-oxo-3-phenyl-2-propenyl)- (9CI);Imidazole, 1-cinnamoyl- (6CI,7CI,8CI);1-[(2E)-3-phenylprop-2-enoyl]-1H-imidazole;1H-Imidazole, 1- (1-oxo-3-phenyl-2-propenyl)-, (E)-;1H-Imidazole, 1-((2E)-1-oxo-3-phenyl-2-propenyl)-;Imidazole, 1-cinnamoyl-, (E)-;Imidazole, 1-cinnamoyl-, trans-;1-(1-Oxo-3-phenylallyl)-1H-imidazole; |
Article Data | 26 |
The 2-Propen-1-one,1-(1H-imidazol-1-yl)-3-phenyl-, with the CAS registry number 2979-51-3 and EINECS registry number 221-036-5, has the systematic name of 1-[(2E)-3-phenylprop-2-enoyl]-1H-imidazole. It is harmful if swallowed. And the molecular formula of the chemical is C12H10N2O. What's more, it should be stored at 0-6°C.
The characteristics of 2-Propen-1-one,1-(1H-imidazol-1-yl)-3-phenyl- are as followings: (1)ACD/LogP: 2.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.14; (4)ACD/LogD (pH 7.4): 2.14; (5)ACD/BCF (pH 5.5): 24.7; (6)ACD/BCF (pH 7.4): 24.85; (7)ACD/KOC (pH 5.5): 345; (8)ACD/KOC (pH 7.4): 347.07; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 60.61 cm3; (15)Molar Volume: 181.5 cm3; (16)Polarizability: 24.02×10-24cm3; (17)Surface Tension: 44 dyne/cm; (18)Density: 1.09 g/cm3; (19)Flash Point: 190.7 °C; (20)Enthalpy of Vaporization: 64.14 kJ/mol; (21)Boiling Point: 391.8 °C at 760 mmHg; (22)Vapour Pressure: 2.41E-06 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(/C=C/c1ccccc1)n2ccnc2
(2)InChI: InChI=1/C12H10N2O/c15-12(14-9-8-13-10-14)7-6-11-4-2-1-3-5-11/h1-10H/b7-6+
(3)InChIKey: XVGXMXZUJNAGFZ-VOTSOKGWBD